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

C30H35Cl4N3O6S2 — CID 59891548

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

3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid (PubChem CID 59891548) has the molecular formula C30H35Cl4N3O6S2 and a molecular weight of 739.57 g/mol. Its IUPAC name is 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid
• PubChem CID: 59891548
• Molecular Formula: C30H35Cl4N3O6S2
• Molecular Weight: 739.57 g/mol
• Exact Mass: 737.07
• IUPAC Name: 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid
• SMILES: CCCN1/C(=C/C=C/c2c(CCCS(=O)(=O)O)c3cc(Cl)c(Cl)cc3n2CCC)N(CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C30H35Cl4N3O6S2/c1-3-11-35-26(20(8-6-14-44(38,39)40)21-16-22(31)23(32)17-27(21)35)9-5-10-30-36(12-4-2)28-18-24(33)25(34)19-29(28)37(30)13-7-15-45(41,42)43/h5,9-10,16-19H,3-4,6-8,11-15H2,1-2H3,(H,38,39,40)(H,41,42,43)/b9-5+,30-10-
• InChIKey: CHIAJNOYJSZZFL-WEROKWOCSA-N
• XLogP: 8.35
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.57
LogP ≤ 5	8.35
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-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid (CID 59891548) is 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid is CCCN1/C(=C/C=C/c2c(CCCS(=O)(=O)O)c3cc(Cl)c(Cl)cc3n2CCC)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-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid?

The InChIKey is CHIAJNOYJSZZFL-WEROKWOCSA-N. The full InChI is InChI=1S/C30H35Cl4N3O6S2/c1-3-11-35-26(20(8-6-14-44(38,39)40)21-16-22(31)23(32)17-27(21)35)9-5-10-30-36(12-4-2)28-18-24(33)25(34)19-29(28)37(30)13-7-15-45(41,42)43/h5,9-10,16-19H,3-4,6-8,11-15H2,1-2H3,(H,38,39,40)(H,41,42,43)/b9-5+,30-10-.

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

3-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid has a molecular weight of 739.57 g/mol, XLogP of 8.35, 14 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-propyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]-1-propylindol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59891548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).