bis(adamantan-1-amine); sulfuric acid

• ChemBase ID: 77204
• Molecular Formular: C20H36N2O4S
• Molecular Mass: 400.57584
• Monoisotopic Mass: 400.23957864
• SMILES: S(=O)(=O)(O)O.[C@@H]12C[C@H]3C[C@H](C1)C[C@](C2)(C3)N.[C@H]12C[C@@H]3C[C@H](C1)C[C@](C3)(C2)N
• Canonical SMILES: N[C@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3.N[C@]12C[C@@H]3C[C@@H](C2)C[C@H](C1)C3.OS(=O)(=O)O
• InChI: InChI=1S/2C10H17N.H2O4S/c2*11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-5(2,3)4/h2*7-9H,1-6,11H2;(H2,1,2,3,4)/t2*7?,8?,9?,10-
• InChIKey: MYWTWSQFJLXGGQ-HQQSTECJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(adamantan-1-amine); sulfuric acid
• IUPAC Traditional name: bis(amantidine); sulfuric acid
• Synonyms: Adamantan-1-amine sulphate; 1-Aminoadamantane sulphate

Database IDs

• CAS Number: 31377-23-8
• MDL Number: MFCD00077251
• PubChem SID: 162042077
• PubChem CID: 124108

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5643042
• LogD (pH = 7.4): -1.3837394
• Log P: 1.4659475
• Molar Refractivity: 45.5356 cm^3
• Polarizability: 18.504875 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true