N-cyclohexylcyclohexanaminium nitrite

• ChemBase ID: 89751
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: [NH2+](C1CCCCC1)C1CCCCC1.N(=O)[O-]
• Canonical SMILES: C1CCC(CC1)[NH2+]C1CCCCC1.[O-]N=O
• InChI: InChI=1S/C12H23N.HNO2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1-3/h11-13H,1-10H2;(H,2,3)
• InChIKey: ZFAKTZXUUNBLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexylcyclohexanaminium nitrite
• IUPAC Traditional name: dicyclohexylammonium nitrite
• Synonyms: N,N-Dicyclohexylammonium nitrite

Database IDs

• CAS Number: 3129-91-7
• MDL Number: MFCD00013128
• PubChem SID: 162076607
• PubChem CID: 18409

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.16547571
• LogD (pH = 7.4): 0.28951243
• Log P: 3.4056625
• Molar Refractivity: 68.1367 cm^3
• Polarizability: 22.863754 Å^3
• Polar Surface Area: 16.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true