(1S,4R,12S,14R)-14-hydroxy-9-methoxy-4-methyl-4-pentyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-4-ium chloride

• ChemBase ID: 191281
• Molecular Formular: C22H32ClNO3
• Molecular Mass: 393.94738
• Monoisotopic Mass: 393.20707157
• SMILES: [C@]123c4c(O[C@H]1C[C@H](C=C2)O)c(ccc4C[N@@+](CC3)(CCCCC)C)OC.[Cl-]
• Canonical SMILES: CCCCC[N@+]1(C)CC[C@@]23c4c(C1)ccc(c4O[C@H]3C[C@H](C=C2)O)OC.[Cl-]
• InChI: InChI=1S/C22H32NO3.ClH/c1-4-5-6-12-23(2)13-11-22-10-9-17(24)14-19(22)26-21-18(25-3)8-7-16(15-23)20(21)22;/h7-10,17,19,24H,4-6,11-15H2,1-3H3;1H/q+1;/p-1/t17-,19-,22-,23+;/m0./s1
• InChIKey: VHIJJSUNPRZUOD-XOMPLWIDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,12S,14R)-14-hydroxy-9-methoxy-4-methyl-4-pentyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraen-4-ium chloride
• IUPAC Traditional name: (1S,4R,12S,14R)-14-hydroxy-9-methoxy-4-methyl-4-pentyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraen-4-ium chloride

Database IDs

• PubChem SID: 164247191
• PubChem CID: 52993714

CALCULATED PROPERTIES

• Molar Refractivity: 116.6931 cm^3
• Polarizability: 40.787598 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.810284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2308261
• LogD (pH = 7.4): -1.2308258
• Log P: -1.2308261

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds