6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C31H40NO+ — CID 166053771

About 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 166053771) has the molecular formula C31H40NO+ and a molecular weight of 442.67 g/mol. Its IUPAC name is 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 166053771
• Molecular Formula: C31H40NO+
• Molecular Weight: 442.67 g/mol
• Exact Mass: 442.31
• IUPAC Name: 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: CCC1(CC)CCC(c2cc[n+](C)c3c2Oc2cc(C(C)C)cc4cc(C)c(C)c-3c24)CC1
• InChI: InChI=1S/C31H40NO/c1-8-31(9-2)13-10-22(11-14-31)25-12-15-32(7)29-27-21(6)20(5)16-24-17-23(19(3)4)18-26(28(24)27)33-30(25)29/h12,15-19,22H,8-11,13-14H2,1-7H3/q+1
• InChIKey: IGAGVJZINGVMOJ-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.67
LogP ≤ 5	8.64
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)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 166053771) is 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is CCC1(CC)CCC(c2cc[n+](C)c3c2Oc2cc(C(C)C)cc4cc(C)c(C)c-3c24)CC1.

What is the InChIKey of 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is IGAGVJZINGVMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40NO/c1-8-31(9-2)13-10-22(11-14-31)25-12-15-32(7)29-27-21(6)20(5)16-24-17-23(19(3)4)18-26(28(24)27)33-30(25)29/h12,15-19,22H,8-11,13-14H2,1-7H3/q+1.

What are the key properties of 6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

6-(4,4-diethylcyclohexyl)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 442.67 g/mol, XLogP of 8.64, 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)-3,15,16-trimethyl-11-propan-2-yl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 166053771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).