hexadecasodium 3-{[2-(3-{[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]({2-[3-({2-[bis({2-[(2-{bis[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]amino}ethyl)carbamoyl]ethyl})amino]ethyl}({2-[(2-{bis[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]amino}ethyl)carbamoyl]ethyl})amino)propanamido]ethyl})amino}propanamido)ethyl](2-carboxylatoethyl)amino}propanoate

• ChemBase ID: 151783
• Molecular Formular: C110H176N26Na16O44
• Molecular Mass: 2934.55856
• Monoisotopic Mass: 2933.06968154
• SMILES: C(CN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])C(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C(NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C110H192N26O44.16Na/c137-83(115-33-73-127(53-13-95(149)150)54-14-96(151)152)1-41-123(42-2-84(138)116-34-74-128(55-15-97(153)154)56-16-98(155)156)69-29-111-91(145)9-49-135(50-10-92(146)112-30-70-124(43-3-85(139)117-35-75-129(57-17-99(157)158)58-18-100(159)160)44-4-86(140)118-36-76-130(59-19-101(161)162)60-20-102(163)164)81-82-136(51-11-93(147)113-31-71-125(45-5-87(141)119-37-77-131(61-21-103(165)166)62-22-104(167)168)46-6-88(142)120-38-78-132(63-23-105(169)170)64-24-106(171)172)52-12-94(148)114-32-72-126(47-7-89(143)121-39-79-133(65-25-107(173)174)66-26-108(175)176)48-8-90(144)122-40-80-134(67-27-109(177)178)68-28-110(179)180;;;;;;;;;;;;;;;;/h1-82H2,(H,111,145)(H,112,146)(H,113,147)(H,114,148)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180);;;;;;;;;;;;;;;;/q;16*+1/p-16
• InChIKey: KKDVRAVJOOYSGF-UHFFFAOYSA-A

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecasodium 3-{[2-(3-{[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]({2-[3-({2-[bis({2-[(2-{bis[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]amino}ethyl)carbamoyl]ethyl})amino]ethyl}({2-[(2-{bis[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]amino}ethyl)carbamoyl]ethyl})amino)propanamido]ethyl})amino}propanamido)ethyl](2-carboxylatoethyl)amino}propanoate
• IUPAC Traditional name: hexadecasodium 3-{[2-(3-{[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]({2-[3-({2-[bis({2-[(2-{bis[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]amino}ethyl)carbamoyl]ethyl})amino]ethyl}({2-[(2-{bis[2-({2-[bis(2-carboxylatoethyl)amino]ethyl}carbamoyl)ethyl]amino}ethyl)carbamoyl]ethyl})amino)propanamido]ethyl})amino}propanamido)ethyl](2-carboxylatoethyl)amino}propanoate
• Synonyms: PAMAM dendrimer, ethylenediamine core, generation 1.5 solution; PAMAM 树枝状聚合物，乙二胺核，1.5 代 溶液

Database IDs

• CAS Number: 202009-64-1
• MDL Number: MFCD00192449
• PubChem SID: 162245930
• PubChem CID: 71311530

CALCULATED PROPERTIES

• Acid pKa: 2.8957126
• H Acceptors: 58
• H Donor: 12
• LogD (pH = 5.5): -27.809486
• LogD (pH = 7.4): -40.372997
• Log P: -14.5467615
• Molar Refractivity: 810.2088 cm^3
• Polarizability: 246.85991 Å^3
• Polar Surface Area: 1036.64 Å^2
• Rotatable Bonds: 123
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: 20 wt.% in methanol
• Boiling Point: 65 °C
• Flash Point: 11 °C; 51.8 °F
• Density: 0.86 g/mL at 25 °C
• Refractive Index: n20/D 1.365

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 20 wt. % in methanol
• Description: sodium carboxylate surface groups
• Mol. Weight: generation 2
• Feature: core type ethylenediamine core (2-carbon core)
• No. of surface groups: 16
• Linear Formula: [NH2(CH2)2NH2]:(G=1.5);dendri PAMAM(NHCH2CH2COONa)16

DETAILS

Sigma Aldrich - 412392

Packaging
1, 5 g in glass bottle
Legal Information
Manufactured by Dendritech®, Inc.
Dendritech is a registered trademark of Dendritech, Inc.
Physical form
Contains 16 surface carboxylate groups