12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene hydrochloride

• ChemBase ID: 53549
• Molecular Formular: C20H27ClN2
• Molecular Mass: 330.89478
• Monoisotopic Mass: 330.18627655
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCCC3NCC2.Cl
• Canonical SMILES: C1CCC(CC1)c1ccc2c(c1)c1CCCC3c1n2CCN3.Cl
• InChI: InChI=1S/C20H26N2.ClH/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;/h9-10,13-14,18,21H,1-8,11-12H2;1H
• InChIKey: NDSGWNVNYIVEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene hydrochloride; 12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene hydrochloride
• IUPAC Traditional name: tetrindole hydrochloride
• Synonyms: 8-Cyclohexyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole hydrochloride

Database IDs

• CAS Number: 135991-95-6
• MDL Number: MFCD00397678
• PubChem SID: 162058312
• PubChem CID: 160019

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8046677
• LogD (pH = 7.4): 3.42192
• Log P: 4.706291
• Molar Refractivity: 91.5711 cm^3
• Polarizability: 36.823994 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl