13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene

C26H29N2OS2+ — CID 164722851

About 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene

13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene (PubChem CID 164722851) has the molecular formula C26H29N2OS2+ and a molecular weight of 449.67 g/mol. Its IUPAC name is 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene.

Molecular Properties

• Compound Name: 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene
• PubChem CID: 164722851
• Molecular Formula: C26H29N2OS2+
• Molecular Weight: 449.67 g/mol
• Exact Mass: 449.17
• IUPAC Name: 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene
• SMILES: CCC1(CC)CCC(c2sc3nc[n+](C)c4c3c2Oc2cc3sccc3c(C)c2-4)CC1
• InChI: InChI=1S/C26H29N2OS2/c1-5-26(6-2)10-7-16(8-11-26)24-23-21-22(28(4)14-27-25(21)31-24)20-15(3)17-9-12-30-19(17)13-18(20)29-23/h9,12-14,16H,5-8,10-11H2,1-4H3/q+1
• InChIKey: JYTWTLPTEQBIBT-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 26.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.67
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene?

The IUPAC name of 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene (CID 164722851) is 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene.

What is the SMILES notation for 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene?

The canonical SMILES for 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene is CCC1(CC)CCC(c2sc3nc[n+](C)c4c3c2Oc2cc3sccc3c(C)c2-4)CC1.

What is the InChIKey of 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene?

The InChIKey is JYTWTLPTEQBIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2OS2/c1-5-26(6-2)10-7-16(8-11-26)24-23-21-22(28(4)14-27-25(21)31-24)20-15(3)17-9-12-30-19(17)13-18(20)29-23/h9,12-14,16H,5-8,10-11H2,1-4H3/q+1.

What are the key properties of 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene?

13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene has a molecular weight of 449.67 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4,4-diethylcyclohexyl)-3,18-dimethyl-11-oxa-7,14-dithia-16-aza-18-azoniapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),5,9,12,15(19),16-octaene is sourced from PubChem (CID 164722851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).