6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C39H47Cl4N4O14+ — CID 25008540

About 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 25008540) has the molecular formula C39H47Cl4N4O14+ and a molecular weight of 937.63 g/mol. Its IUPAC name is 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 25008540
• Molecular Formula: C39H47Cl4N4O14+
• Molecular Weight: 937.63 g/mol
• Exact Mass: 935.18
• IUPAC Name: 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCN1C(=C/C=C/c2n(CCCOC3OC(C(=O)O)C(O)C(O)C3O)c3cc(Cl)c(Cl)cc3[n+]2CCCOC2OC(C(=O)O)C(O)C(O)C2O)N(CC)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C39H46Cl4N4O14/c1-3-44-22-14-18(40)19(41)15-23(22)45(4-2)26(44)8-5-9-27-46(10-6-12-58-38-32(52)28(48)30(50)34(60-38)36(54)55)24-16-20(42)21(43)17-25(24)47(27)11-7-13-59-39-33(53)29(49)31(51)35(61-39)37(56)57/h5,8-9,14-17,28-35,38-39,48-53H,3-4,6-7,10-13H2,1-2H3,(H-,54,55,56,57)/p+1
• InChIKey: ZUIDWDMJMUPHMG-UHFFFAOYSA-O
• XLogP: 2.36
• TPSA: 248.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 25008540) is 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCN1C(=C/C=C/c2n(CCCOC3OC(C(=O)O)C(O)C(O)C3O)c3cc(Cl)c(Cl)cc3[n+]2CCCOC2OC(C(=O)O)C(O)C(O)C2O)N(CC)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZUIDWDMJMUPHMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46Cl4N4O14/c1-3-44-22-14-18(40)19(41)15-23(22)45(4-2)26(44)8-5-9-27-46(10-6-12-58-38-32(52)28(48)30(50)34(60-38)36(54)55)24-16-20(42)21(43)17-25(24)47(27)11-7-13-59-39-33(53)29(49)31(51)35(61-39)37(56)57/h5,8-9,14-17,28-35,38-39,48-53H,3-4,6-7,10-13H2,1-2H3,(H-,54,55,56,57)/p+1.

What are the key properties of 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 937.63 g/mol, XLogP of 2.36, 16 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 25008540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).