N-decyl-2-{7,11,18,22,26-pentakis[(decylcarbamoyl)methyl]-3,7,11,18,22,26-hexaazatricyclo[26.2.2.213,16]tetratriaconta-1(30),13,15,28,31,33-hexaen-3-yl}acetamide

• ChemBase ID: 156442
• Molecular Formular: C100H184N12O6
• Molecular Mass: 1650.60776
• Monoisotopic Mass: 1649.44618167
• SMILES: CCCCCCCCCCNC(=O)CN1CCCN(Cc2ccc(cc2)CN(CCCN(CCCN(Cc2ccc(cc2)CN(CCC1)CC(=O)NCCCCCCCCCC)CC(=O)NCCCCCCCCCC)CC(=O)NCCCCCCCCCC)CC(=O)NCCCCCCCCCC)CC(=O)NCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCNC(=O)CN1CCCN(CC(=O)NCCCCCCCCCC)Cc2ccc(cc2)CN(CCCN(CCCN(Cc2ccc(CN(CCC1)CC(=O)NCCCCCCCCCC)cc2)CC(=O)NCCCCCCCCCC)CC(=O)NCCCCCCCCCC)CC(=O)NCCCCCCCCCC
• InChI: InChI=1S/C100H184N12O6/c1-7-13-19-25-31-37-43-49-67-101-95(113)85-107-73-55-77-109(87-97(115)103-69-51-45-39-33-27-21-15-9-3)81-91-59-63-93(64-60-91)83-111(89-99(117)105-71-53-47-41-35-29-23-17-11-5)79-57-75-108(86-96(114)102-68-50-44-38-32-26-20-14-8-2)76-58-80-112(90-100(118)106-72-54-48-42-36-30-24-18-12-6)84-94-65-61-92(62-66-94)82-110(78-56-74-107)88-98(116)104-70-52-46-40-34-28-22-16-10-4/h59-66H,7-58,67-90H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,118)
• InChIKey: DGWPXUIFCNZAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-decyl-2-{7,11,18,22,26-pentakis[(decylcarbamoyl)methyl]-3,7,11,18,22,26-hexaazatricyclo[26.2.2.2^1^3,^1^6]tetratriaconta-1(30),13,15,28,31,33-hexaen-3-yl}acetamide
• IUPAC Traditional name: N-decyl-2-{7,11,18,22,26-pentakis[(decylcarbamoyl)methyl]-3,7,11,18,22,26-hexaazatricyclo[26.2.2.2^1^3,^1^6]tetratriaconta-1(30),13,15,28,31,33-hexaen-3-yl}acetamide
• Synonyms: N,N′,N″,N″′,N″″,N″″′-Hexakisdecyl[dibenzo[klm,z(aa)(ab)]-1,5,9,16,20,24-hexaazacyclotriacontane-1,5,9,16,20,24-hexayl]hexaacetamide; Benzoate Ionophore I; N,N′,N″,N″′,N″″,N″″′-六癸基[二苯并[klm,z(aa)(ab)]-1,5,9,16,20,24-六氮杂环三十烷-1,5,9,16,20,24-己基]六乙酰胺; 苯甲酸盐离子载体 I

Database IDs

• CAS Number: 227092-22-0
• MDL Number: MFCD10567353
• PubChem SID: 162250580
• PubChem CID: 71312319

CALCULATED PROPERTIES

• Acid pKa: 15.239358
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 11.862206
• LogD (pH = 7.4): 18.156822
• Log P: 20.962324
• Molar Refractivity: 503.5472 cm^3
• Polarizability: 197.75186 Å^3
• Polar Surface Area: 194.04 Å^2
• Rotatable Bonds: 66
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C100H184N12O6

DETAILS

Sigma Aldrich - 30371

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH