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

C33H44NO+ — CID 166053728

About 6-(4,4-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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 166053728) has the molecular formula C33H44NO+ and a molecular weight of 470.72 g/mol. Its IUPAC name is 6-(4,4-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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: 166053728
• Molecular Formula: C33H44NO+
• Molecular Weight: 470.72 g/mol
• Exact Mass: 470.34
• IUPAC Name: 6-(4,4-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: CCC1(CC)CCC(c2cc[n+](C)c3c2Oc2cc(CC(C)(C)C)cc4cc(C)c(C)c-3c24)CC1
• InChI: InChI=1S/C33H44NO/c1-9-33(10-2)14-11-24(12-15-33)26-13-16-34(8)30-28-22(4)21(3)17-25-18-23(20-32(5,6)7)19-27(29(25)28)35-31(26)30/h13,16-19,24H,9-12,14-15,20H2,1-8H3/q+1
• InChIKey: OVSRUCCNEIPICA-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.72
LogP ≤ 5	9.11
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-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 166053728) is 6-(4,4-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is CCC1(CC)CCC(c2cc[n+](C)c3c2Oc2cc(CC(C)(C)C)cc4cc(C)c(C)c-3c24)CC1.

What is the InChIKey of 6-(4,4-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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 OVSRUCCNEIPICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44NO/c1-9-33(10-2)14-11-24(12-15-33)26-13-16-34(8)30-28-22(4)21(3)17-25-18-23(20-32(5,6)7)19-27(29(25)28)35-31(26)30/h13,16-19,24H,9-12,14-15,20H2,1-8H3/q+1.

What are the key properties of 6-(4,4-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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 470.72 g/mol, XLogP of 9.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,4-diethylcyclohexyl)-11-(2,2-dimethylpropyl)-3,15,16-trimethyl-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 166053728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).