(2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate

C35H39I3N2O11S4 — CID 123998439

About (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate

(2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate (PubChem CID 123998439) has the molecular formula C35H39I3N2O11S4 and a molecular weight of 1172.68 g/mol. Its IUPAC name is (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate.

Molecular Properties

• Compound Name: (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate
• PubChem CID: 123998439
• Molecular Formula: C35H39I3N2O11S4
• Molecular Weight: 1172.68 g/mol
• Exact Mass: 1171.86
• IUPAC Name: (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate
• SMILES: CCCC(N1/C(=C\C=C\C=C\C=C\c2sc3c(I)c(I)c(I)cc3[n+]2CCCS(=O)(=O)O)C(C)(CCCCC(=O)O)c2cc(S(=O)(=O)[O-])ccc21)S(=O)(=O)O
• InChI: InChI=1S/C35H39I3N2O11S4/c1-3-12-30(55(49,50)51)40-26-17-16-23(54(46,47)48)21-24(26)35(2,18-10-9-15-31(41)42)28(40)13-7-5-4-6-8-14-29-39(19-11-20-53(43,44)45)27-22-25(36)32(37)33(38)34(27)52-29/h4-8,13-14,16-17,21-22,30H,3,9-12,15,18-20H2,1-2H3,(H3-,41,42,43,44,45,46,47,48,49,50,51)
• InChIKey: SPCXEEJQBCJRKR-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 210.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1172.68
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate?

The IUPAC name of (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate (CID 123998439) is (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate.

What is the SMILES notation for (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate?

The canonical SMILES for (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate is CCCC(N1/C(=C\C=C\C=C\C=C\c2sc3c(I)c(I)c(I)cc3[n+]2CCCS(=O)(=O)O)C(C)(CCCCC(=O)O)c2cc(S(=O)(=O)[O-])ccc21)S(=O)(=O)O.

What is the InChIKey of (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate?

The InChIKey is SPCXEEJQBCJRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39I3N2O11S4/c1-3-12-30(55(49,50)51)40-26-17-16-23(54(46,47)48)21-24(26)35(2,18-10-9-15-31(41)42)28(40)13-7-5-4-6-8-14-29-39(19-11-20-53(43,44)45)27-22-25(36)32(37)33(38)34(27)52-29/h4-8,13-14,16-17,21-22,30H,3,9-12,15,18-20H2,1-2H3,(H3-,41,42,43,44,45,46,47,48,49,50,51).

What are the key properties of (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate?

(2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate has a molecular weight of 1172.68 g/mol, XLogP of 7.63, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(4-carboxybutyl)-3-methyl-1-(1-sulfobutyl)-2-[(2E,4E,6E)-7-[5,6,7-triiodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]indole-5-sulfonate is sourced from PubChem (CID 123998439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).