(10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane

C32H34NSSi+ — CID 168733407

About (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane

(10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane (PubChem CID 168733407) has the molecular formula C32H34NSSi+ and a molecular weight of 492.78 g/mol. Its IUPAC name is (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane.

Molecular Properties

• Compound Name: (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane
• PubChem CID: 168733407
• Molecular Formula: C32H34NSSi+
• Molecular Weight: 492.78 g/mol
• Exact Mass: 492.22
• IUPAC Name: (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane
• SMILES: Cc1c2c(c(C(C)(C)C)c3ccccc13)Sc1cc3c([Si](C)(C)C)cccc3c3cc[n+](C)c-2c13
• InChI: InChI=1S/C32H34NSSi/c1-19-20-12-9-10-13-23(20)29(32(2,3)4)31-27(19)30-28-22(16-17-33(30)5)21-14-11-15-26(35(6,7)8)24(21)18-25(28)34-31/h9-18H,1-8H3/q+1
• InChIKey: ZDQYIUDNMKMMPK-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.78
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane?

The IUPAC name of (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane (CID 168733407) is (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane.

What is the SMILES notation for (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane?

The canonical SMILES for (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane is Cc1c2c(c(C(C)(C)C)c3ccccc13)Sc1cc3c([Si](C)(C)C)cccc3c3cc[n+](C)c-2c13.

What is the InChIKey of (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane?

The InChIKey is ZDQYIUDNMKMMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34NSSi/c1-19-20-12-9-10-13-23(20)29(32(2,3)4)31-27(19)30-28-22(16-17-33(30)5)21-14-11-15-26(35(6,7)8)24(21)18-25(28)34-31/h9-18H,1-8H3/q+1.

What are the key properties of (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane?

(10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane has a molecular weight of 492.78 g/mol, XLogP of 8.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane is sourced from PubChem (CID 168733407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).