3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid

C34H37Br2IN5O9S2+ — CID 59919373

About 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid (PubChem CID 59919373) has the molecular formula C34H37Br2IN5O9S2+ and a molecular weight of 1010.54 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 59919373
• Molecular Formula: C34H37Br2IN5O9S2+
• Molecular Weight: 1010.54 g/mol
• Exact Mass: 1007.94
• IUPAC Name: 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid
• SMILES: CCN1/C(=C\C=C\c2n(CC)c3cc(Br)c(OC)cc3[n+]2CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)c2cc(-c3ccc([N+](=O)[O-])c(Br)c3)c(I)cc21
• InChI: InChI=1S/C34H36Br2IN5O9S2/c1-4-38-29-19-25(36)32(51-3)21-31(29)41(14-8-16-53(48,49)50)33(38)9-6-10-34-39(5-2)30-20-26(37)23(22-11-12-27(42(43)44)24(35)17-22)18-28(30)40(34)13-7-15-52(45,46)47/h6,9-12,17-21H,4-5,7-8,13-16H2,1-3H3,(H-,45,46,47,48,49,50)/p+1
• InChIKey: JMAWMXMHBPXJTQ-UHFFFAOYSA-O
• XLogP: 7.42
• TPSA: 176.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.54
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid (CID 59919373) is 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid is CCN1/C(=C\C=C\c2n(CC)c3cc(Br)c(OC)cc3[n+]2CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)c2cc(-c3ccc([N+](=O)[O-])c(Br)c3)c(I)cc21.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid?

The InChIKey is JMAWMXMHBPXJTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36Br2IN5O9S2/c1-4-38-29-19-25(36)32(51-3)21-31(29)41(14-8-16-53(48,49)50)33(38)9-6-10-34-39(5-2)30-20-26(37)23(22-11-12-27(42(43)44)24(35)17-22)18-28(30)40(34)13-7-15-52(45,46)47/h6,9-12,17-21H,4-5,7-8,13-16H2,1-3H3,(H-,45,46,47,48,49,50)/p+1.

What are the key properties of 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 1010.54 g/mol, XLogP of 7.42, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[6-bromo-1-ethyl-5-methoxy-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-6-(3-bromo-4-nitrophenyl)-3-ethyl-5-iodobenzimidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59919373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).