(1Z,12E)-2-N,12-N-bis(2H3)methyl-1,13-dinitro-6,8-dithia-3,11-diazatrideca-1,12-diene-2,12-diamine

• ChemBase ID: 173666
• Molecular Formular: C11H22N6O4S2
• Molecular Mass: 366.46018
• Monoisotopic Mass: 366.11439521
• SMILES: N(/C(=C/[N+](=O)[O-])/NCCSCSCCN/C(=C/[N+](=O)[O-])/NC)C
• Canonical SMILES: CN/C(=C/[N+](=O)[O-])/NCCSCSCCN/C(=C/[N+](=O)[O-])/NC
• InChI: InChI=1S/C11H22N6O4S2/c1-12-10(7-16(18)19)14-3-5-22-9-23-6-4-15-11(13-2)8-17(20)21/h7-8,12-15H,3-6,9H2,1-2H3/b10-7-,11-8+
• InChIKey: VWZXRGJMLLSQBK-BDLVGCLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z,12E)-2-N,12-N-bis(^2H₃)methyl-1,13-dinitro-6,8-dithia-3,11-diazatrideca-1,12-diene-2,12-diamine
• IUPAC Traditional name: (1Z,12E)-2-N,12-N-bis(^2H₃)methyl-1,13-dinitro-6,8-dithia-3,11-diazatrideca-1,12-diene-2,12-diamine
• Synonyms: Ranitidine Impurity J-d6; 1,1'-N-[Methylenebis(sulphanediylethylene)]bis(N'-methyl-2-nitroethene-1,1-diamine-d6

Database IDs

• PubChem SID: 164229576
• PubChem CID: 71750327

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.5571372
• LogD (pH = 7.4): 0.5601087
• Log P: 0.5601467
• Molar Refractivity: 112.2763 cm^3
• Polarizability: 35.145866 Å^3
• Polar Surface Area: 139.76 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M304102

Labelled Ranitidine (R120000) impurity.