dihydrogen 2-[(2-aminoethyl)disulfanyl]ethan-1-amine dichloride

• ChemBase ID: 286756
• Molecular Formular: C4H12Cl2N2S2--
• Molecular Mass: 223.18748
• Monoisotopic Mass: 221.98189575
• SMILES: C(SSCCN)CN.[Cl-].[Cl-]
• Canonical SMILES: NCCSSCCN.[Cl-].[Cl-]
• InChI: InChI=1S/C4H12N2S2.2ClH/c5-1-3-7-8-4-2-6;;/h1-6H2;2*1H/p-2
• InChIKey: YUFRRMZSSPQMOS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrogen 2-[(2-aminoethyl)disulfanyl]ethan-1-amine dichloride
• IUPAC Traditional name: dihydrogen cystamine dichloride
• Synonyms: Cystamine dihydrochloride

Database IDs

• CAS Number: 56-17-7
• MDL Number: MFCD00012905
• PubChem SID: 180672287
• PubChem CID: 71774559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.7485113
• LogD (pH = 7.4): -5.050597
• Log P: -0.75276333
• Molar Refractivity: 43.212 cm^3
• Polarizability: 17.318829 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%