bis(ethyl[(ethylamino)(methylsulfanyl)methylidene]azanium) sulfate

• ChemBase ID: 79499
• Molecular Formular: C12H30N4O4S3
• Molecular Mass: 390.586
• Monoisotopic Mass: 390.14291846
• SMILES: S(=O)(=O)([O-])[O-].[NH+](=C(\SC)/NCC)\CC.[NH+](=C(\NCC)/SC)/CC
• Canonical SMILES: [O-]S(=O)(=O)[O-].CCN/C(=[NH+]/CC)/SC.CCN/C(=[NH+]/CC)/SC
• InChI: InChI=1S/2C6H14N2S.H2O4S/c2*1-4-7-6(9-3)8-5-2;1-5(2,3)4/h2*4-5H2,1-3H3,(H,7,8);(H2,1,2,3,4)
• InChIKey: ZYCJGHQMLJUCKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(ethyl[(ethylamino)(methylsulfanyl)methylidene]azanium) sulfate
• IUPAC Traditional name: bis(ethyl[(ethylamino)(methylsulfanyl)methylidene]azanium) sulfate
• Synonyms: di{ethyl[(ethylamino)(methylthio)methylidene]ammonium} sulphate

Database IDs

• MDL Number: MFCD00213740
• PubChem SID: 162044262
• PubChem CID: 2775147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.77814186
• LogD (pH = 7.4): -0.3647491
• Log P: 1.6283618
• Molar Refractivity: 54.9478 cm^3
• Polarizability: 17.03152 Å^3
• Polar Surface Area: 26.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true