[(5-{[(2-{[(E)-1-amino-2-nitroethenyl](methyl)amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]dimethylamine hydrochloride

• ChemBase ID: 293122
• Molecular Formular: C13H23ClN4O3S
• Molecular Mass: 350.86472
• Monoisotopic Mass: 350.1179393
• SMILES: N/C(=C\[N+](=O)[O-])/N(CCSCc1ccc(CN(C)C)o1)C.Cl
• Canonical SMILES: CN(Cc1ccc(o1)CSCCN(/C(=C/[N+](=O)[O-])/N)C)C.Cl
• InChI: InChI=1S/C13H22N4O3S.ClH/c1-15(2)8-11-4-5-12(20-11)10-21-7-6-16(3)13(14)9-17(18)19;/h4-5,9H,6-8,10,14H2,1-3H3;1H/b13-9+
• InChIKey: DPBXYKVRMUIZQD-KJEVSKRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[(2-{[(E)-1-amino-2-nitroethenyl](methyl)amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]dimethylamine hydrochloride
• IUPAC Traditional name: [(5-{[(2-{[(E)-1-amino-2-nitroethenyl](methyl)amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]dimethylamine hydrochloride
• Synonyms: Noctone

Database IDs

• CAS Number: 66357-59-3
• MDL Number: MFCD00069339
• PubChem SID: 180678653
• PubChem CID: 71463945

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5979825
• LogD (pH = 7.4): 0.17874607
• Log P: 0.94124603
• Molar Refractivity: 94.6689 cm^3
• Polarizability: 32.32339 Å^3
• Polar Surface Area: 88.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%