14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene

C27H28NOS+ — CID 164722986

About 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene

14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene (PubChem CID 164722986) has the molecular formula C27H28NOS+ and a molecular weight of 414.59 g/mol. Its IUPAC name is 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene.

Molecular Properties

• Compound Name: 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
• PubChem CID: 164722986
• Molecular Formula: C27H28NOS+
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.19
• IUPAC Name: 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene
• SMILES: Cc1c2c(cc3ccsc13)Oc1cc(C3CCC(C)(C)CC3)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C27H28NOS/c1-16-23-21(14-19-8-12-30-26(16)19)29-22-15-20(17-5-9-27(2,3)10-6-17)13-18-7-11-28(4)25(23)24(18)22/h7-8,11-15,17H,5-6,9-10H2,1-4H3/q+1
• InChIKey: MNBBQBWUDGKPBD-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	7.64
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)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene?

The IUPAC name of 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene (CID 164722986) is 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene.

What is the SMILES notation for 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene?

The canonical SMILES for 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene is Cc1c2c(cc3ccsc13)Oc1cc(C3CCC(C)(C)CC3)cc3cc[n+](C)c-2c13.

What is the InChIKey of 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene?

The InChIKey is MNBBQBWUDGKPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NOS/c1-16-23-21(14-19-8-12-30-26(16)19)29-22-15-20(17-5-9-27(2,3)10-6-17)13-18-7-11-28(4)25(23)24(18)22/h7-8,11-15,17H,5-6,9-10H2,1-4H3/q+1.

What are the key properties of 14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene?

14-(4,4-dimethylcyclohexyl)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene has a molecular weight of 414.59 g/mol, XLogP of 7.64, 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)-3,19-dimethyl-11-oxa-5-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12(20),13,15,17-nonaene is sourced from PubChem (CID 164722986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).