6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid

C29H35N2O5S3+ — CID 91604091

About 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid

6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid (PubChem CID 91604091) has the molecular formula C29H35N2O5S3+ and a molecular weight of 587.81 g/mol. Its IUPAC name is 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
• PubChem CID: 91604091
• Molecular Formula: C29H35N2O5S3+
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.17
• IUPAC Name: 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid
• SMILES: CC(=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(C)cc2N1CCCCCC(=O)O
• InChI: InChI=1S/C29H34N2O5S3/c1-20-9-11-25-23(16-20)30(13-6-4-5-8-29(32)33)27(37-25)18-22(3)19-28-31(14-7-15-39(34,35)36)24-17-21(2)10-12-26(24)38-28/h9-12,16-19H,4-8,13-15H2,1-3H3,(H-,32,33,34,35,36)/p+1
• InChIKey: VLZJMSPIKFUVRP-UHFFFAOYSA-O
• XLogP: 6.59
• TPSA: 98.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

The IUPAC name of 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid (CID 91604091) is 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

The canonical SMILES for 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid is CC(=Cc1sc2ccc(C)cc2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc(C)cc2N1CCCCCC(=O)O.

What is the InChIKey of 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

The InChIKey is VLZJMSPIKFUVRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N2O5S3/c1-20-9-11-25-23(16-20)30(13-6-4-5-8-29(32)33)27(37-25)18-22(3)19-28-31(14-7-15-39(34,35)36)24-17-21(2)10-12-26(24)38-28/h9-12,16-19H,4-8,13-15H2,1-3H3,(H-,32,33,34,35,36)/p+1.

What are the key properties of 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid has a molecular weight of 587.81 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-methyl-2-[2-methyl-3-[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]hexanoic acid is sourced from PubChem (CID 91604091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).