(14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride

C22H30ClNO3 — CID 159269090

About (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride

(14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride (PubChem CID 159269090) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride.

Molecular Properties

• Compound Name: (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride
• PubChem CID: 159269090
• Molecular Formula: C22H30ClNO3
• Molecular Weight: 391.94 g/mol
• Exact Mass: 391.19
• IUPAC Name: (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride
• SMILES: C=C(C)C[N+]1(C)CCC23C=C[C@@H](O)CC2Oc2c(OC)cc(C)c(c23)C1.[Cl-]
• InChI: InChI=1S/C22H30NO3.ClH/c1-14(2)12-23(4)9-8-22-7-6-16(24)11-19(22)26-21-18(25-5)10-15(3)17(13-23)20(21)22;/h6-7,10,16,19,24H,1,8-9,11-13H2,2-5H3;1H/q+1;/p-1/t16-,19?,22?,23?;/m1./s1
• InChIKey: RHELKSYLIYXAQU-UOTYRPFRSA-M
• XLogP: 0.25
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.94
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride?

The IUPAC name of (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride (CID 159269090) is (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride.

What is the SMILES notation for (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride?

The canonical SMILES for (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride is C=C(C)C[N+]1(C)CCC23C=C[C@@H](O)CC2Oc2c(OC)cc(C)c(c23)C1.[Cl-].

What is the InChIKey of (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride?

The InChIKey is RHELKSYLIYXAQU-UOTYRPFRSA-M. The full InChI is InChI=1S/C22H30NO3.ClH/c1-14(2)12-23(4)9-8-22-7-6-16(24)11-19(22)26-21-18(25-5)10-15(3)17(13-23)20(21)22;/h6-7,10,16,19,24H,1,8-9,11-13H2,2-5H3;1H/q+1;/p-1/t16-,19?,22?,23?;/m1./s1.

What are the key properties of (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride?

(14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride has a molecular weight of 391.94 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-9-methoxy-4,7-dimethyl-4-(2-methylprop-2-enyl)-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol chloride is sourced from PubChem (CID 159269090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).