3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid

C41H37N2O4S+ — CID 158736098

About 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid

3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid (PubChem CID 158736098) has the molecular formula C41H37N2O4S+ and a molecular weight of 653.82 g/mol. Its IUPAC name is 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
• PubChem CID: 158736098
• Molecular Formula: C41H37N2O4S+
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.25
• IUPAC Name: 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid
• SMILES: Cc1ccccc1CC1(C)C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C41H36N2O4S/c1-27-10-3-4-13-30(27)26-41(2)35(42(24-22-37(44)45)33-20-18-28-11-5-7-14-31(28)39(33)41)16-9-17-36-43(25-23-38(46)47)34-21-19-29-12-6-8-15-32(29)40(34)48-36/h3-21H,22-26H2,1-2H3,(H-,44,45,46,47)/p+1
• InChIKey: PCAGZARCYBHZDS-UHFFFAOYSA-O
• XLogP: 8.67
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid (CID 158736098) is 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid is Cc1ccccc1CC1(C)C(=CC=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid?

The InChIKey is PCAGZARCYBHZDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H36N2O4S/c1-27-10-3-4-13-30(27)26-41(2)35(42(24-22-37(44)45)33-20-18-28-11-5-7-14-31(28)39(33)41)16-9-17-36-43(25-23-38(46)47)34-21-19-29-12-6-8-15-32(29)40(34)48-36/h3-21H,22-26H2,1-2H3,(H-,44,45,46,47)/p+1.

What are the key properties of 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid?

3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid has a molecular weight of 653.82 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-[(2-methylphenyl)methyl]benzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 158736098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).