6-(4,4-diethylcyclohexyl)-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

C29H36NO+ — CID 166053176

About 6-(4,4-diethylcyclohexyl)-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-diethylcyclohexyl)-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 166053176) has the molecular formula C29H36NO+ and a molecular weight of 414.61 g/mol. Its IUPAC name is 6-(4,4-diethylcyclohexyl)-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-diethylcyclohexyl)-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: 166053176
• Molecular Formula: C29H36NO+
• Molecular Weight: 414.61 g/mol
• Exact Mass: 414.28
• IUPAC Name: 6-(4,4-diethylcyclohexyl)-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: CCC1(CC)CCC(c2cc[n+](C)c3c2Oc2cc(C)cc4cc(C)c(C)c-3c24)CC1
• InChI: InChI=1S/C29H36NO/c1-7-29(8-2)12-9-21(10-13-29)23-11-14-30(6)27-25-20(5)19(4)17-22-15-18(3)16-24(26(22)25)31-28(23)27/h11,14-17,21H,7-10,12-13H2,1-6H3/q+1
• InChIKey: GVSANMAGEWDWSP-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.61
LogP ≤ 5	7.83
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)-3,11,15,16-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-diethylcyclohexyl)-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 166053176) is 6-(4,4-diethylcyclohexyl)-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-diethylcyclohexyl)-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-diethylcyclohexyl)-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 CCC1(CC)CCC(c2cc[n+](C)c3c2Oc2cc(C)cc4cc(C)c(C)c-3c24)CC1.

What is the InChIKey of 6-(4,4-diethylcyclohexyl)-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 GVSANMAGEWDWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36NO/c1-7-29(8-2)12-9-21(10-13-29)23-11-14-30(6)27-25-20(5)19(4)17-22-15-18(3)16-24(26(22)25)31-28(23)27/h11,14-17,21H,7-10,12-13H2,1-6H3/q+1.

What are the key properties of 6-(4,4-diethylcyclohexyl)-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-diethylcyclohexyl)-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 414.61 g/mol, XLogP of 7.83, 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)-3,11,15,16-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 166053176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).