(3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane

C28H26NSSi+ — CID 168732482

About (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane

(3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane (PubChem CID 168732482) has the molecular formula C28H26NSSi+ and a molecular weight of 436.68 g/mol. Its IUPAC name is (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane.

Molecular Properties

• Compound Name: (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane
• PubChem CID: 168732482
• Molecular Formula: C28H26NSSi+
• Molecular Weight: 436.68 g/mol
• Exact Mass: 436.15
• IUPAC Name: (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane
• SMILES: Cc1c2c(cc3ccccc13)Sc1c3ccc([Si](C)(C)C)cc3cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C28H26NSSi/c1-17-22-9-7-6-8-18(22)16-24-25(17)27-26-19(12-13-29(27)2)14-20-15-21(31(3,4)5)10-11-23(20)28(26)30-24/h6-16H,1-5H3/q+1
• InChIKey: RGZMWWUKFGTALE-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.68
LogP ≤ 5	6.96
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_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane?

The IUPAC name of (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane (CID 168732482) is (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane.

What is the SMILES notation for (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane?

The canonical SMILES for (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane is Cc1c2c(cc3ccccc13)Sc1c3ccc([Si](C)(C)C)cc3cc3cc[n+](C)c-2c13.

What is the InChIKey of (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane?

The InChIKey is RGZMWWUKFGTALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26NSSi/c1-17-22-9-7-6-8-18(22)16-24-25(17)27-26-19(12-13-29(27)2)14-20-15-21(31(3,4)5)10-11-23(20)28(26)30-24/h6-16H,1-5H3/q+1.

What are the key properties of (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane?

(3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane has a molecular weight of 436.68 g/mol, XLogP of 6.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane is sourced from PubChem (CID 168732482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).