16-(2,2-dimethylpropyl)-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

C31H30NS+ — CID 168733652

About 16-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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 168733652) has the molecular formula C31H30NS+ and a molecular weight of 448.66 g/mol. Its IUPAC name is 16-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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: 168733652
• Molecular Formula: C31H30NS+
• Molecular Weight: 448.66 g/mol
• Exact Mass: 448.21
• IUPAC Name: 16-(2,2-dimethylpropyl)-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(CC(C)(C)C)cccc4c3cc[n+]1C)S2
• InChI: InChI=1S/C31H30NS/c1-18-21-11-7-8-12-22(21)19(2)30-27(18)29-28-24(14-15-32(29)6)23-13-9-10-20(17-31(3,4)5)25(23)16-26(28)33-30/h7-16H,17H2,1-6H3/q+1
• InChIKey: GNLPYBDNAJDXDW-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.66
LogP ≤ 5	8.31
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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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 168733652) is 16-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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(CC(C)(C)C)cccc4c3cc[n+]1C)S2.

What is the InChIKey of 16-(2,2-dimethylpropyl)-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 GNLPYBDNAJDXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NS/c1-18-21-11-7-8-12-22(21)19(2)30-27(18)29-28-24(14-15-32(29)6)23-13-9-10-20(17-31(3,4)5)25(23)16-26(28)33-30/h7-16H,17H2,1-6H3/q+1.

What are the key properties of 16-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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 448.66 g/mol, XLogP of 8.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,2-dimethylpropyl)-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 168733652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).