6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid

C33H37N2O4S2+ — CID 23640126

About 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid

6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid (PubChem CID 23640126) has the molecular formula C33H37N2O4S2+ and a molecular weight of 589.80 g/mol. Its IUPAC name is 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
• PubChem CID: 23640126
• Molecular Formula: C33H37N2O4S2+
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.22
• IUPAC Name: 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCCCCC(=O)O)Sc2ccccc21
• InChI: InChI=1S/C33H36N2O4S2/c36-32(37)22-8-4-14-24-34-26-16-10-12-18-28(26)40-30(34)20-6-2-1-3-7-21-31-35(25-15-5-9-23-33(38)39)27-17-11-13-19-29(27)41-31/h1-3,6-7,10-13,16-21H,4-5,8-9,14-15,22-25H2,(H-,36,37,38,39)/p+1
• InChIKey: DEPVOESAHGFMHM-UHFFFAOYSA-O
• XLogP: 8.06
• TPSA: 81.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid (CID 23640126) is 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCCCCC(=O)O)Sc2ccccc21.

What is the InChIKey of 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

The InChIKey is DEPVOESAHGFMHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36N2O4S2/c36-32(37)22-8-4-14-24-34-26-16-10-12-18-28(26)40-30(34)20-6-2-1-3-7-21-31-35(25-15-5-9-23-33(38)39)27-17-11-13-19-29(27)41-31/h1-3,6-7,10-13,16-21H,4-5,8-9,14-15,22-25H2,(H-,36,37,38,39)/p+1.

What are the key properties of 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid?

6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid has a molecular weight of 589.80 g/mol, XLogP of 8.06, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]hexanoic acid is sourced from PubChem (CID 23640126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).