8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C31H34NO+ — CID 166053759

About 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166053759) has the molecular formula C31H34NO+ and a molecular weight of 436.62 g/mol. Its IUPAC name is 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• PubChem CID: 166053759
• Molecular Formula: C31H34NO+
• Molecular Weight: 436.62 g/mol
• Exact Mass: 436.26
• IUPAC Name: 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
• SMILES: CCC1(CC)CCC(c2ccc3c[n+](C)c4c(c3c2)Oc2cccc3ccc(C)c-4c23)CC1
• InChI: InChI=1S/C31H34NO/c1-5-31(6-2)16-14-21(15-17-31)23-12-13-24-19-32(4)29-27-20(3)10-11-22-8-7-9-26(28(22)27)33-30(29)25(24)18-23/h7-13,18-19,21H,5-6,14-17H2,1-4H3/q+1
• InChIKey: ZXNDNHCLRWLGKF-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.62
LogP ≤ 5	8.36
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 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The IUPAC name of 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166053759) is 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

What is the SMILES notation for 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The canonical SMILES for 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is CCC1(CC)CCC(c2ccc3c[n+](C)c4c(c3c2)Oc2cccc3ccc(C)c-4c23)CC1.

What is the InChIKey of 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

The InChIKey is ZXNDNHCLRWLGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34NO/c1-5-31(6-2)16-14-21(15-17-31)23-12-13-24-19-32(4)29-27-20(3)10-11-22-8-7-9-26(28(22)27)33-30(29)25(24)18-23/h7-13,18-19,21H,5-6,14-17H2,1-4H3/q+1.

What are the key properties of 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?

8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 436.62 g/mol, XLogP of 8.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4,4-diethylcyclohexyl)-3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166053759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).