(2R,14R)-2,14-dimethyl-13-(6-methylheptan-2-yl)-5-azatetracyclo[7.7.0.02,6.010,14]hexadecane hydrochloride

• ChemBase ID: 180970
• Molecular Formular: C25H46ClN
• Molecular Mass: 396.09244
• Monoisotopic Mass: 395.33187816
• SMILES: [C@@]12(C(C3C([C@@]4(C(NCC4)CC3)C)CC2)CCC1C(CCCC(C)C)C)C.Cl
• Canonical SMILES: CC(CCCC(C1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCN2)C)C.Cl
• InChI: InChI=1S/C25H45N.ClH/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-25(5,15-16-26-23)22(19)13-14-24(20,21)4;/h17-23,26H,6-16H2,1-5H3;1H/t18?,19?,20?,21?,22?,23?,24-,25-;/m1./s1
• InChIKey: FWIGWQNVTGVWQZ-URJLOLOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R)-2,14-dimethyl-13-(6-methylheptan-2-yl)-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^4]hexadecane hydrochloride
• IUPAC Traditional name: (2R,14R)-2,14-dimethyl-13-(6-methylheptan-2-yl)-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^4]hexadecane hydrochloride

Database IDs

• PubChem SID: 164236880
• PubChem CID: 52993146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.572882
• LogD (pH = 7.4): 3.6309114
• Log P: 6.814111
• Molar Refractivity: 112.3646 cm^3
• Polarizability: 45.462322 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds