16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

C35H38NS+ — CID 168732771

About 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732771) has the molecular formula C35H38NS+ and a molecular weight of 504.76 g/mol. Its IUPAC name is 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

• Compound Name: 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
• PubChem CID: 168732771
• Molecular Formula: C35H38NS+
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.27
• IUPAC Name: 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
• SMILES: Cc1ccc2c(CC(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(CC(C)(C)C)cccc4c2cc[n+]1C)S3
• InChI: InChI=1S/C35H38NS/c1-20(2)16-29-25-13-12-21(3)17-27(25)22(4)31-33-32-26(14-15-36(33)8)24-11-9-10-23(19-35(5,6)7)28(24)18-30(32)37-34(29)31/h9-15,17-18,20H,16,19H2,1-8H3/q+1
• InChIKey: GEUANVWEZOYOAK-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	9.51
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)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The IUPAC name of 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (CID 168732771) is 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

What is the SMILES notation for 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The canonical SMILES for 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is Cc1ccc2c(CC(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(CC(C)(C)C)cccc4c2cc[n+]1C)S3.

What is the InChIKey of 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

The InChIKey is GEUANVWEZOYOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38NS/c1-20(2)16-29-25-13-12-21(3)17-27(25)22(4)31-33-32-26(14-15-36(33)8)24-11-9-10-23(19-35(5,6)7)28(24)18-30(32)37-34(29)31/h9-15,17-18,20H,16,19H2,1-8H3/q+1.

What are the key properties of 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?

16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene has a molecular weight of 504.76 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2,2-dimethylpropyl)-3,6,24-trimethyl-10-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).