4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid

C20H27N4O3S2+ — CID 87732980

About 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 87732980) has the molecular formula C20H27N4O3S2+ and a molecular weight of 435.60 g/mol. Its IUPAC name is 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
• PubChem CID: 87732980
• Molecular Formula: C20H27N4O3S2+
• Molecular Weight: 435.60 g/mol
• Exact Mass: 435.15
• IUPAC Name: 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid
• SMILES: Cc1c[n+](CCCCS(=O)(=O)O)c(/N=N/c2cc3c4c(c2)CCCN4CCC3)s1
• InChI: InChI=1S/C20H26N4O3S2/c1-15-14-24(8-2-3-11-29(25,26)27)20(28-15)22-21-18-12-16-6-4-9-23-10-5-7-17(13-18)19(16)23/h12-14H,2-11H2,1H3/p+1
• InChIKey: HFGMBXPXBMPPSJ-UHFFFAOYSA-O
• XLogP: 4.13
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 87732980) is 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid is Cc1c[n+](CCCCS(=O)(=O)O)c(/N=N/c2cc3c4c(c2)CCCN4CCC3)s1.

What is the InChIKey of 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?

The InChIKey is HFGMBXPXBMPPSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O3S2/c1-15-14-24(8-2-3-11-29(25,26)27)20(28-15)22-21-18-12-16-6-4-9-23-10-5-7-17(13-18)19(16)23/h12-14H,2-11H2,1H3/p+1.

What are the key properties of 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid?

4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 435.60 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yldiazenyl)-5-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 87732980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).