(10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane

C24H23N2SSi+ — CID 170684928

About (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane

(10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane (PubChem CID 170684928) has the molecular formula C24H23N2SSi+ and a molecular weight of 399.62 g/mol. Its IUPAC name is (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane.

Molecular Properties

• Compound Name: (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane
• PubChem CID: 170684928
• Molecular Formula: C24H23N2SSi+
• Molecular Weight: 399.62 g/mol
• Exact Mass: 399.13
• IUPAC Name: (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane
• SMILES: Cc1ccc2c3sccc3n3c4cc([Si](C)(C)C)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C24H23N2SSi/c1-14-6-7-17-22-20(14)23-21-15(8-10-25(23)2)12-16(28(3,4)5)13-19(21)26(22)18-9-11-27-24(17)18/h6-13H,1-5H3/q+1
• InChIKey: BSAVUCKECQKKTH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 8.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane?

The IUPAC name of (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane (CID 170684928) is (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane.

What is the SMILES notation for (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane?

The canonical SMILES for (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane is Cc1ccc2c3sccc3n3c4cc([Si](C)(C)C)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane?

The InChIKey is BSAVUCKECQKKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N2SSi/c1-14-6-7-17-22-20(14)23-21-15(8-10-25(23)2)12-16(28(3,4)5)13-19(21)26(22)18-9-11-27-24(17)18/h6-13H,1-5H3/q+1.

What are the key properties of (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane?

(10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane has a molecular weight of 399.62 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-5-thia-1-aza-13-azoniahexacyclo[9.9.1.112,16.02,6.07,21.020,22]docosa-2(6),3,7(21),8,10,12,14,16,18,20(22)-decaen-18-yl)-trimethylsilane is sourced from PubChem (CID 170684928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).