14-cyclohexyl-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

C26H26NOS+ — CID 164722917

About 14-cyclohexyl-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-cyclohexyl-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 164722917) has the molecular formula C26H26NOS+ and a molecular weight of 400.57 g/mol. Its IUPAC name is 14-cyclohexyl-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-cyclohexyl-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: 164722917
• Molecular Formula: C26H26NOS+
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.17
• IUPAC Name: 14-cyclohexyl-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(C3CCCCC3)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C26H26NOS/c1-15-20-10-12-29-26(20)16(2)25-22(15)24-23-18(9-11-27(24)3)13-19(14-21(23)28-25)17-7-5-4-6-8-17/h9-14,17H,4-8H2,1-3H3/q+1
• InChIKey: LOWAZINNXWCXFT-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	7.32
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-cyclohexyl-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-cyclohexyl-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 164722917) is 14-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C3CCCCC3)cc3cc[n+](C)c-2c13.

What is the InChIKey of 14-cyclohexyl-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 LOWAZINNXWCXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26NOS/c1-15-20-10-12-29-26(20)16(2)25-22(15)24-23-18(9-11-27(24)3)13-19(14-21(23)28-25)17-7-5-4-6-8-17/h9-14,17H,4-8H2,1-3H3/q+1.

What are the key properties of 14-cyclohexyl-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-cyclohexyl-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 400.57 g/mol, XLogP of 7.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-cyclohexyl-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 164722917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).