3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate

C28H32Cl2N4O8S2 — CID 177447628

About 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate

3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate (PubChem CID 177447628) has the molecular formula C28H32Cl2N4O8S2 and a molecular weight of 687.62 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate
• PubChem CID: 177447628
• Molecular Formula: C28H32Cl2N4O8S2
• Molecular Weight: 687.62 g/mol
• Exact Mass: 686.10
• IUPAC Name: 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate
• SMILES: CCn1c(/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc([N+](=O)[O-])cc3C2(C)C)[n+](CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C28H32Cl2N4O8S2/c1-4-31-24-17-21(29)22(30)18-25(24)33(13-7-15-44(40,41)42)27(31)9-5-8-26-28(2,3)20-16-19(34(35)36)10-11-23(20)32(26)12-6-14-43(37,38)39/h5,8-11,16-18H,4,6-7,12-15H2,1-3H3,(H-,37,38,39,40,41,42)
• InChIKey: FURGHXYTEUVELE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 166.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate (CID 177447628) is 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate is CCn1c(/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc([N+](=O)[O-])cc3C2(C)C)[n+](CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate?

The InChIKey is FURGHXYTEUVELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O8S2/c1-4-31-24-17-21(29)22(30)18-25(24)33(13-7-15-44(40,41)42)27(31)9-5-8-26-28(2,3)20-16-19(34(35)36)10-11-23(20)32(26)12-6-14-43(37,38)39/h5,8-11,16-18H,4,6-7,12-15H2,1-3H3,(H-,37,38,39,40,41,42).

What are the key properties of 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate?

3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate has a molecular weight of 687.62 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 177447628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).