5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid

C32H34I3N2O11S4+ — CID 123810312

About 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid

5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid (PubChem CID 123810312) has the molecular formula C32H34I3N2O11S4+ and a molecular weight of 1131.61 g/mol. Its IUPAC name is 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid
• PubChem CID: 123810312
• Molecular Formula: C32H34I3N2O11S4+
• Molecular Weight: 1131.61 g/mol
• Exact Mass: 1130.82
• IUPAC Name: 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid
• SMILES: CC1(CCCCC(=O)O)/C(=C/C=C/C=C/C=C/c2sc3c(I)c(I)c(I)cc3[n+]2CCCS(=O)(=O)O)N(CS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C32H33I3N2O11S4/c1-32(15-8-7-12-28(38)39)22-18-21(52(46,47)48)13-14-24(22)37(20-51(43,44)45)26(32)10-5-3-2-4-6-11-27-36(16-9-17-50(40,41)42)25-19-23(33)29(34)30(35)31(25)49-27/h2-6,10-11,13-14,18-19H,7-9,12,15-17,20H2,1H3,(H3-,38,39,40,41,42,43,44,45,46,47,48)/p+1
• InChIKey: NSFQOMLFZPQNRN-UHFFFAOYSA-O
• XLogP: 6.80
• TPSA: 207.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.61
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid?

The IUPAC name of 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid (CID 123810312) is 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid.

What is the SMILES notation for 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid?

The canonical SMILES for 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid is CC1(CCCCC(=O)O)/C(=C/C=C/C=C/C=C/c2sc3c(I)c(I)c(I)cc3[n+]2CCCS(=O)(=O)O)N(CS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid?

The InChIKey is NSFQOMLFZPQNRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H33I3N2O11S4/c1-32(15-8-7-12-28(38)39)22-18-21(52(46,47)48)13-14-24(22)37(20-51(43,44)45)26(32)10-5-3-2-4-6-11-27-36(16-9-17-50(40,41)42)25-19-23(33)29(34)30(35)31(25)49-27/h2-6,10-11,13-14,18-19H,7-9,12,15-17,20H2,1H3,(H3-,38,39,40,41,42,43,44,45,46,47,48)/p+1.

What are the key properties of 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid?

5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid has a molecular weight of 1131.61 g/mol, XLogP of 6.80, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2Z)-3-methyl-5-sulfo-1-(sulfomethyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indol-3-yl]pentanoic acid is sourced from PubChem (CID 123810312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).