{[5-(11-{5-[(dimethylamino)methyl]furan-2-yl}-6-(nitromethylidene)-2,10-dithia-5,7-diazaundecan-1-yl)furan-2-yl]methyl}dimethylamine

• ChemBase ID: 157523
• Molecular Formular: C22H35N5O4S2
• Molecular Mass: 497.6744
• Monoisotopic Mass: 497.21304663
• SMILES: CN(C)Cc1ccc(o1)CSCCN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C22H35N5O4S2/c1-25(2)13-18-5-7-20(30-18)16-32-11-9-23-22(15-27(28)29)24-10-12-33-17-21-8-6-19(31-21)14-26(3)4/h5-8,15,23-24H,9-14,16-17H2,1-4H3
• InChIKey: VTVSRHZKBPARSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(11-{5-[(dimethylamino)methyl]furan-2-yl}-6-(nitromethylidene)-2,10-dithia-5,7-diazaundecan-1-yl)furan-2-yl]methyl}dimethylamine
• IUPAC Traditional name: {[5-(11-{5-[(dimethylamino)methyl]furan-2-yl}-6-(nitromethylidene)-2,10-dithia-5,7-diazaundecan-1-yl)furan-2-yl]methyl}dimethylamine
• Synonyms: N,N′-Bis{2-{{{5-[(dimethylamino)methyl]furan-2-yl}methyl}thio}ethyl}-2-nitro-1,1-ethylenediamine; Ranitidine Related Compound B (USP); Ranitidine impurity A (PhEur); N,N′-Bis{2-{{{5-[(dimethylamino)methyl]furan-2-yl}methyl}sulfanyl}ethyl}-2-nitroethene-1,1-diamine

Database IDs

• CAS Number: 72126-78-4
• MDL Number: MFCD01727377
• Beilstein Number: 5365805
• PubChem SID: 162251660
• PubChem CID: 3055214

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9062357
• LogD (pH = 7.4): 0.63543147
• Log P: 2.1602798
• Molar Refractivity: 147.9058 cm^3
• Polarizability: 52.56038 Å^3
• Polar Surface Area: 102.64 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 37-42/43
• Safety Statements: 22-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334-H335
• GHS Precautionary statements: P261-P280-P342 + P311
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Impurities: ≤10.0% related substances; ≤5.0% solvents; ≤5.0% water
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C22H35N5O4S2