diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate

C31H37Cl2N4O4+ — CID 45105871

About diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate

diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate (PubChem CID 45105871) has the molecular formula C31H37Cl2N4O4+ and a molecular weight of 600.57 g/mol. Its IUPAC name is diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate
• PubChem CID: 45105871
• Molecular Formula: C31H37Cl2N4O4+
• Molecular Weight: 600.57 g/mol
• Exact Mass: 599.22
• IUPAC Name: diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate
• SMILES: CCOC(=O)c1cc2c(cc1C(=O)OCC)[n+](CC)c(/C=C/C=C1N(CC)c3cc(Cl)c(Cl)cc3N1CC)n2CC
• InChI: InChI=1S/C31H37Cl2N4O4/c1-7-34-24-16-20(30(38)40-11-5)21(31(39)41-12-6)17-25(24)35(8-2)28(34)14-13-15-29-36(9-3)26-18-22(32)23(33)19-27(26)37(29)10-4/h13-19H,7-12H2,1-6H3/q+1
• InChIKey: XUNQXXOBKCAAJC-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 67.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate?

The IUPAC name of diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate (CID 45105871) is diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate.

What is the SMILES notation for diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate?

The canonical SMILES for diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate is CCOC(=O)c1cc2c(cc1C(=O)OCC)[n+](CC)c(/C=C/C=C1N(CC)c3cc(Cl)c(Cl)cc3N1CC)n2CC.

What is the InChIKey of diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate?

The InChIKey is XUNQXXOBKCAAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N4O4/c1-7-34-24-16-20(30(38)40-11-5)21(31(39)41-12-6)17-25(24)35(8-2)28(34)14-13-15-29-36(9-3)26-18-22(32)23(33)19-27(26)37(29)10-4/h13-19H,7-12H2,1-6H3/q+1.

What are the key properties of diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate?

diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate has a molecular weight of 600.57 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate is sourced from PubChem (CID 45105871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).