S-(4-methylphenyl)-N-(3-{N-[3-(N-sodio4-methylbenzenesulfonamido)propyl]4-methylbenzenesulfonamido}propyl)sodiumsulfonamido

• ChemBase ID: 138239
• Molecular Formular: C27H33N3Na2O6S3
• Molecular Mass: 637.74196
• Monoisotopic Mass: 637.13268735
• SMILES: Cc1ccc(cc1)S(=O)(=O)N(CCCN([Na])S(=O)(=O)c1ccc(cc1)C)CCCN([Na])S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: [Na]N(S(=O)(=O)c1ccc(cc1)C)CCCN(S(=O)(=O)c1ccc(cc1)C)CCCN(S(=O)(=O)c1ccc(cc1)C)[Na]
• InChI: InChI=1S/C27H33N3O6S3.2Na/c1-22-6-12-25(13-7-22)37(31,32)28-18-4-20-30(39(35,36)27-16-10-24(3)11-17-27)21-5-19-29-38(33,34)26-14-8-23(2)9-15-26;;/h6-17H,4-5,18-21H2,1-3H3;;/q-2;2*+1
• InChIKey: LOPGIMSUDLVNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-methylphenyl)-N-(3-{N-[3-(N-sodio4-methylbenzenesulfonamido)propyl]4-methylbenzenesulfonamido}propyl)sodiumsulfonamido
• IUPAC Traditional name: S-(4-methylphenyl)-N-(3-{N-[3-(N-sodio4-methylbenzenesulfonamido)propyl]4-methylbenzenesulfonamido}propyl)sodiumsulfonamido
• Synonyms: N,N′,N′′-Tritosyl-3,3′-iminobis(propylamine) disodium salt; N,N′,N′′-三甲苯磺酰基-3,3′-亚氨基双(丙胺) 二钠盐

Database IDs

• CAS Number: 56479-75-5
• MDL Number: MFCD00192568
• PubChem SID: 162232497
• PubChem CID: 12293616

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8276
• LogD (pH = 7.4): 1.8276
• Log P: 1.8276
• Molar Refractivity: 153.5509 cm^3
• Polarizability: 65.024055 Å^3
• Polar Surface Area: 112.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 268 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C27H33N3Na2O6S3