4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid

C28H35N2O6S4+ — CID 102267707

About 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid

4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid (PubChem CID 102267707) has the molecular formula C28H35N2O6S4+ and a molecular weight of 623.86 g/mol. Its IUPAC name is 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
• PubChem CID: 102267707
• Molecular Formula: C28H35N2O6S4+
• Molecular Weight: 623.86 g/mol
• Exact Mass: 623.14
• IUPAC Name: 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
• SMILES: CC(=Cc1sc2cc(C)ccc2[n+]1CCC(C)S(=O)(=O)O)C=C1Sc2cc(C)ccc2N1CCC(C)S(=O)(=O)O
• InChI: InChI=1S/C28H34N2O6S4/c1-18-6-8-23-25(14-18)37-27(29(23)12-10-21(4)39(31,32)33)16-20(3)17-28-30(13-11-22(5)40(34,35)36)24-9-7-19(2)15-26(24)38-28/h6-9,14-17,21-22H,10-13H2,1-5H3,(H-,31,32,33,34,35,36)/p+1
• InChIKey: XDWZYYDRIRPFEL-UHFFFAOYSA-O
• XLogP: 6.00
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.86
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The IUPAC name of 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid (CID 102267707) is 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid.

What is the SMILES notation for 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The canonical SMILES for 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid is CC(=Cc1sc2cc(C)ccc2[n+]1CCC(C)S(=O)(=O)O)C=C1Sc2cc(C)ccc2N1CCC(C)S(=O)(=O)O.

What is the InChIKey of 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

The InChIKey is XDWZYYDRIRPFEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N2O6S4/c1-18-6-8-23-25(14-18)37-27(29(23)12-10-21(4)39(31,32)33)16-20(3)17-28-30(13-11-22(5)40(34,35)36)24-9-7-19(2)15-26(24)38-28/h6-9,14-17,21-22H,10-13H2,1-5H3,(H-,31,32,33,34,35,36)/p+1.

What are the key properties of 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid?

4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid has a molecular weight of 623.86 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methyl-2-[2-methyl-3-[6-methyl-3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid is sourced from PubChem (CID 102267707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).