14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene

C29H32NOS+ — CID 164722322

About 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene

14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene (PubChem CID 164722322) has the molecular formula C29H32NOS+ and a molecular weight of 442.65 g/mol. Its IUPAC name is 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene.

Molecular Properties

• Compound Name: 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
• PubChem CID: 164722322
• Molecular Formula: C29H32NOS+
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.22
• IUPAC Name: 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
• SMILES: CCC1(CC)CCC(c2cc3c4c([n+](C)ccc4c2)-c2c(cc4occc4c2C)S3)CC1
• InChI: InChI=1S/C29H32NOS/c1-5-29(6-2)11-7-19(8-12-29)21-15-20-9-13-30(4)28-26-18(3)22-10-14-31-23(22)17-25(26)32-24(16-21)27(20)28/h9-10,13-17,19H,5-8,11-12H2,1-4H3/q+1
• InChIKey: ZCFWTWCVWHWTSL-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?

The IUPAC name of 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene (CID 164722322) is 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene.

What is the SMILES notation for 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?

The canonical SMILES for 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene is CCC1(CC)CCC(c2cc3c4c([n+](C)ccc4c2)-c2c(cc4occc4c2C)S3)CC1.

What is the InChIKey of 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?

The InChIKey is ZCFWTWCVWHWTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NOS/c1-5-29(6-2)11-7-19(8-12-29)21-15-20-9-13-30(4)28-26-18(3)22-10-14-31-23(22)17-25(26)32-24(16-21)27(20)28/h9-10,13-17,19H,5-8,11-12H2,1-4H3/q+1.

What are the key properties of 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?

14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene has a molecular weight of 442.65 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4,4-diethylcyclohexyl)-3,19-dimethyl-7-oxa-11-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene is sourced from PubChem (CID 164722322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).