3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid

C28H31Cl4N3O6S2 — CID 20714906

About 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid

3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid (PubChem CID 20714906) has the molecular formula C28H31Cl4N3O6S2 and a molecular weight of 711.52 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid
• PubChem CID: 20714906
• Molecular Formula: C28H31Cl4N3O6S2
• Molecular Weight: 711.52 g/mol
• Exact Mass: 709.04
• IUPAC Name: 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid
• SMILES: CCN1/C(=C/C=C/c2c(CCCS(=O)(=O)O)c3cc(Cl)c(Cl)cc3n2CC)N(CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C28H31Cl4N3O6S2/c1-3-33-24(18(8-6-12-42(36,37)38)19-14-20(29)21(30)15-25(19)33)9-5-10-28-34(4-2)26-16-22(31)23(32)17-27(26)35(28)11-7-13-43(39,40)41/h5,9-10,14-17H,3-4,6-8,11-13H2,1-2H3,(H,36,37,38)(H,39,40,41)/b9-5+,28-10-
• InChIKey: DGYPMCRIOJPJAL-MZRNJGACSA-N
• XLogP: 7.57
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.52
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid (CID 20714906) is 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid is CCN1/C(=C/C=C/c2c(CCCS(=O)(=O)O)c3cc(Cl)c(Cl)cc3n2CC)N(CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid?

The InChIKey is DGYPMCRIOJPJAL-MZRNJGACSA-N. The full InChI is InChI=1S/C28H31Cl4N3O6S2/c1-3-33-24(18(8-6-12-42(36,37)38)19-14-20(29)21(30)15-25(19)33)9-5-10-28-34(4-2)26-16-22(31)23(32)17-27(26)35(28)11-7-13-43(39,40)41/h5,9-10,14-17H,3-4,6-8,11-13H2,1-2H3,(H,36,37,38)(H,39,40,41)/b9-5+,28-10-.

What are the key properties of 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid?

3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid has a molecular weight of 711.52 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-ethylindol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20714906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).