6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C27H32NO+ — CID 166054064

About 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 166054064) has the molecular formula C27H32NO+ and a molecular weight of 386.56 g/mol. Its IUPAC name is 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 166054064
• Molecular Formula: C27H32NO+
• Molecular Weight: 386.56 g/mol
• Exact Mass: 386.25
• IUPAC Name: 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c(C3CCC(C)(C)CC3)cc[n+]1C)O2
• InChI: InChI=1S/C27H32NO/c1-16-13-20-15-17(2)18(3)23-24(20)22(14-16)29-26-21(9-12-28(6)25(23)26)19-7-10-27(4,5)11-8-19/h9,12-15,19H,7-8,10-11H2,1-6H3/q+1
• InChIKey: NSUBKKACAXSINP-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.56
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 166054064) is 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c(C3CCC(C)(C)CC3)cc[n+]1C)O2.

What is the InChIKey of 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is NSUBKKACAXSINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO/c1-16-13-20-15-17(2)18(3)23-24(20)22(14-16)29-26-21(9-12-28(6)25(23)26)19-7-10-27(4,5)11-8-19/h9,12-15,19H,7-8,10-11H2,1-6H3/q+1.

What are the key properties of 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 386.56 g/mol, XLogP of 7.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,4-dimethylcyclohexyl)-3,11,15,16-tetramethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 166054064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).