16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

C32H30NS+ — CID 168732025

About 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732025) has the molecular formula C32H30NS+ and a molecular weight of 460.67 g/mol. Its IUPAC name is 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
• PubChem CID: 168732025
• Molecular Formula: C32H30NS+
• Molecular Weight: 460.67 g/mol
• Exact Mass: 460.21
• IUPAC Name: 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
• SMILES: Cc1c2c(c(C)c3ccccc13)-c1c3c(cc4c(CC5CCCC5)cccc4c3cc[n+]1C)S2
• InChI: InChI=1S/C32H30NS/c1-19-23-12-6-7-13-24(23)20(2)32-29(19)31-30-26(15-16-33(31)3)25-14-8-11-22(17-21-9-4-5-10-21)27(25)18-28(30)34-32/h6-8,11-16,18,21H,4-5,9-10,17H2,1-3H3/q+1
• InChIKey: WFEMNLMAMHMMEH-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.67
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

The IUPAC name of 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (CID 168732025) is 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is Cc1c2c(c(C)c3ccccc13)-c1c3c(cc4c(CC5CCCC5)cccc4c3cc[n+]1C)S2.

What is the InChIKey of 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

The InChIKey is WFEMNLMAMHMMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30NS/c1-19-23-12-6-7-13-24(23)20(2)32-29(19)31-30-26(15-16-33(31)3)25-14-8-11-22(17-21-9-4-5-10-21)27(25)18-28(30)34-32/h6-8,11-16,18,21H,4-5,9-10,17H2,1-3H3/q+1.

What are the key properties of 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?

16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene has a molecular weight of 460.67 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(cyclopentylmethyl)-3,10,24-trimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).