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

• ChemBase ID: 184753
• Molecular Formular: C21H30INO3
• Molecular Mass: 471.37227
• Monoisotopic Mass: 471.12704183
• SMILES: [C@]123c4c(O[C@H]1C[C@H](C=C2)O)c(ccc4C[N+](CC3)(CCCC)C)OC.[I-]
• Canonical SMILES: CCCC[N+]1(C)CC[C@@]23c4c(C1)ccc(c4O[C@H]3C[C@H](C=C2)O)OC.[I-]
• InChI: InChI=1S/C21H30NO3.HI/c1-4-5-11-22(2)12-10-21-9-8-16(23)13-18(21)25-20-17(24-3)7-6-15(14-22)19(20)21;/h6-9,16,18,23H,4-5,10-14H2,1-3H3;1H/q+1;/p-1/t16-,18-,21-,22?;/m0./s1
• InChIKey: SDTOEVOZQCSNTA-WIWFMKPKSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240663
• PubChem CID: 15127797

CALCULATED PROPERTIES

• Acid pKa: 14.810284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6753948
• LogD (pH = 7.4): -1.6753945
• Log P: -1.6753948
• Molar Refractivity: 112.0921 cm^3
• Polarizability: 38.94503 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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