14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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

C28H30NOS+ — CID 164722339

About 14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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 164722339) has the molecular formula C28H30NOS+ and a molecular weight of 428.62 g/mol. Its IUPAC name is 14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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: 164722339
• Molecular Formula: C28H30NOS+
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.20
• IUPAC Name: 14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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: Cc1c2c(c(C)c3sccc13)Oc1cc(C3CCC(C)(C)CC3)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C28H30NOS/c1-16-21-9-13-31-27(21)17(2)26-23(16)25-24-19(8-12-29(25)5)14-20(15-22(24)30-26)18-6-10-28(3,4)11-7-18/h8-9,12-15,18H,6-7,10-11H2,1-5H3/q+1
• InChIKey: XEMXHQBUGRCOGD-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	7.95
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-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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 164722339) is 14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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 Cc1c2c(c(C)c3sccc13)Oc1cc(C3CCC(C)(C)CC3)cc3cc[n+](C)c-2c13.

What is the InChIKey of 14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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 XEMXHQBUGRCOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30NOS/c1-16-21-9-13-31-27(21)17(2)26-23(16)25-24-19(8-12-29(25)5)14-20(15-22(24)30-26)18-6-10-28(3,4)11-7-18/h8-9,12-15,18H,6-7,10-11H2,1-5H3/q+1.

What are the key properties of 14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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 428.62 g/mol, XLogP of 7.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4,4-dimethylcyclohexyl)-3,9,19-trimethyl-11-oxa-7-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 164722339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).