18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene

C35H38NS+ — CID 168732993

About 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene

18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene (PubChem CID 168732993) has the molecular formula C35H38NS+ and a molecular weight of 504.76 g/mol. Its IUPAC name is 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene
• PubChem CID: 168732993
• Molecular Formula: C35H38NS+
• Molecular Weight: 504.76 g/mol
• Exact Mass: 504.27
• IUPAC Name: 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene
• SMILES: Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4ccc(C(C)(C)C)cc4c2cc[n+]1C)S3
• InChI: InChI=1S/C35H38NS/c1-20-10-13-24-26(16-20)21(2)30-32-31-25(14-15-36(32)9)27-18-23(35(6,7)8)12-11-22(27)17-29(31)37-33(30)28(24)19-34(3,4)5/h10-18H,19H2,1-9H3/q+1
• InChIKey: PRFGJNBWYHOCDH-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.76
LogP ≤ 5	9.61
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 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene?

The IUPAC name of 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene (CID 168732993) is 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene is Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4ccc(C(C)(C)C)cc4c2cc[n+]1C)S3.

What is the InChIKey of 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene?

The InChIKey is PRFGJNBWYHOCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38NS/c1-20-10-13-24-26(16-20)21(2)30-32-31-25(14-15-36(32)9)27-18-23(35(6,7)8)12-11-22(27)17-29(31)37-33(30)28(24)19-34(3,4)5/h10-18H,19H2,1-9H3/q+1.

What are the key properties of 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene?

18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene has a molecular weight of 504.76 g/mol, XLogP of 9.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-10-(2,2-dimethylpropyl)-3,6,24-trimethyl-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(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168732993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).