3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid

C27H31Cl2N4O5S+ — CID 177384744

About 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid (PubChem CID 177384744) has the molecular formula C27H31Cl2N4O5S+ and a molecular weight of 594.54 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 177384744
• Molecular Formula: C27H31Cl2N4O5S+
• Molecular Weight: 594.54 g/mol
• Exact Mass: 593.14
• IUPAC Name: 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid
• SMILES: CCn1c(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc([N+](=O)[O-])cc3C2(C)C)[n+](CC)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C27H30Cl2N4O5S/c1-5-30-23-16-20(28)21(29)17-24(23)31(6-2)26(30)10-7-9-25-27(3,4)19-15-18(33(34)35)11-12-22(19)32(25)13-8-14-39(36,37)38/h7,9-12,15-17H,5-6,8,13-14H2,1-4H3/p+1
• InChIKey: JGDGUTSOGYDUEX-UHFFFAOYSA-O
• XLogP: 6.16
• TPSA: 109.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid (CID 177384744) is 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid?

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

What is the InChIKey of 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid?

The InChIKey is JGDGUTSOGYDUEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30Cl2N4O5S/c1-5-30-23-16-20(28)21(29)17-24(23)31(6-2)26(30)10-7-9-25-27(3,4)19-15-18(33(34)35)11-12-22(19)32(25)13-8-14-39(36,37)38/h7,9-12,15-17H,5-6,8,13-14H2,1-4H3/p+1.

What are the key properties of 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid has a molecular weight of 594.54 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 177384744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).