18-tert-butyl-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(25),14,16,18,20,22-dodecaene

C34H36NS+ — CID 168733200

About 18-tert-butyl-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(25),14,16,18,20,22-dodecaene

18-tert-butyl-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(25),14,16,18,20,22-dodecaene (PubChem CID 168733200) has the molecular formula C34H36NS+ and a molecular weight of 490.74 g/mol. Its IUPAC name is 18-tert-butyl-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(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 18-tert-butyl-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(25),14,16,18,20,22-dodecaene
• PubChem CID: 168733200
• Molecular Formula: C34H36NS+
• Molecular Weight: 490.74 g/mol
• Exact Mass: 490.26
• IUPAC Name: 18-tert-butyl-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(25),14,16,18,20,22-dodecaene
• SMILES: Cc1ccc2c(CC(C)C)c3c(c(C)c2c1)-c1c2c(cc4ccc(C(C)(C)C)cc4c2cc[n+]1C)S3
• InChI: InChI=1S/C34H36NS/c1-19(2)15-28-24-12-9-20(3)16-26(24)21(4)30-32-31-25(13-14-35(32)8)27-18-23(34(5,6)7)11-10-22(27)17-29(31)36-33(28)30/h9-14,16-19H,15H2,1-8H3/q+1
• InChIKey: KRYAZHWGYYIOOG-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.74
LogP ≤ 5	9.22
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-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(25),14,16,18,20,22-dodecaene?

The IUPAC name of 18-tert-butyl-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(25),14,16,18,20,22-dodecaene (CID 168733200) is 18-tert-butyl-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(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 18-tert-butyl-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(25),14,16,18,20,22-dodecaene?

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

What is the InChIKey of 18-tert-butyl-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(25),14,16,18,20,22-dodecaene?

The InChIKey is KRYAZHWGYYIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36NS/c1-19(2)15-28-24-12-9-20(3)16-26(24)21(4)30-32-31-25(13-14-35(32)8)27-18-23(34(5,6)7)11-10-22(27)17-29(31)36-33(28)30/h9-14,16-19H,15H2,1-8H3/q+1.

What are the key properties of 18-tert-butyl-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(25),14,16,18,20,22-dodecaene?

18-tert-butyl-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(25),14,16,18,20,22-dodecaene has a molecular weight of 490.74 g/mol, XLogP of 9.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-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(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).