6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene

C35H41N2+ — CID 164723189

About 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene

6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene (PubChem CID 164723189) has the molecular formula C35H41N2+ and a molecular weight of 489.73 g/mol. Its IUPAC name is 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene.

Molecular Properties

• Compound Name: 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene
• PubChem CID: 164723189
• Molecular Formula: C35H41N2+
• Molecular Weight: 489.73 g/mol
• Exact Mass: 489.33
• IUPAC Name: 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene
• SMILES: CCC1(CC)CCC(c2cc3c4c([n+](C)ccc4c2)-c2c(c4c5c(cccc5c2C)CCC4)N3C)CC1
• InChI: InChI=1S/C35H41N2/c1-6-35(7-2)17-14-23(15-18-35)26-20-25-16-19-36(4)34-30-22(3)27-12-8-10-24-11-9-13-28(31(24)27)33(30)37(5)29(21-26)32(25)34/h8,10,12,16,19-21,23H,6-7,9,11,13-15,17-18H2,1-5H3/q+1
• InChIKey: GVNGEUOQDNHCOB-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 7.12 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.73
LogP ≤ 5	8.83
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)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene?

The IUPAC name of 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene (CID 164723189) is 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene.

What is the SMILES notation for 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene?

The canonical SMILES for 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene is CCC1(CC)CCC(c2cc3c4c([n+](C)ccc4c2)-c2c(c4c5c(cccc5c2C)CCC4)N3C)CC1.

What is the InChIKey of 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene?

The InChIKey is GVNGEUOQDNHCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N2/c1-6-35(7-2)17-14-23(15-18-35)26-20-25-16-19-36(4)34-30-22(3)27-12-8-10-24-11-9-13-28(31(24)27)33(30)37(5)29(21-26)32(25)34/h8,10,12,16,19-21,23H,6-7,9,11,13-15,17-18H2,1-5H3/q+1.

What are the key properties of 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene?

6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene has a molecular weight of 489.73 g/mol, XLogP of 8.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,4-diethylcyclohexyl)-3,11,14-trimethyl-3-aza-11-azoniahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1,4(24),5,7,9,11,13,15,17,19(23)-decaene is sourced from PubChem (CID 164723189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).