3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide

C31H35Cl4IN4O4 — CID 56841120

IUPAC3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide
SMILESCCN1/C(=C/C=C/c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCCOC(C)=O)N(CCCOC(C)=O)c2cc(Cl)c(Cl)cc21.[I-]
InChIInChI=1S/C31H35Cl4N4O4.HI/c1-5-36-26-16-22(32)24(34)18-28(26)38(12-8-14-42-20(3)40)30(36)10-7-11-31-37(6-2)27-17-23(33)25(35)19-29(27)39(31)13-9-15-43-21(4)41;/h7,10-11,16-19H,5-6,8-9,12-15H2,1-4H3;1H/q+1;/p-1
InChIKeyHYLRUFVMURJYFP-UHFFFAOYSA-M
MW796.36 g/mol
LogP4.67
Rot. Bonds12

About 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide

3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide (PubChem CID 56841120) has the molecular formula C31H35Cl4IN4O4 and a molecular weight of 796.36 g/mol. Its IUPAC name is 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide.

Molecular Properties

Compound Name3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide
PubChem CID56841120
Molecular FormulaC31H35Cl4IN4O4
Molecular Weight796.36 g/mol
Exact Mass794.05
IUPAC Name3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide
SMILESCCN1/C(=C/C=C/c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCCOC(C)=O)N(CCCOC(C)=O)c2cc(Cl)c(Cl)cc21.[I-]
InChIInChI=1S/C31H35Cl4N4O4.HI/c1-5-36-26-16-22(32)24(34)18-28(26)38(12-8-14-42-20(3)40)30(36)10-7-11-31-37(6-2)27-17-23(33)25(35)19-29(27)39(31)13-9-15-43-21(4)41;/h7,10-11,16-19H,5-6,8-9,12-15H2,1-4H3;1H/q+1;/p-1
InChIKeyHYLRUFVMURJYFP-UHFFFAOYSA-M
XLogP4.67
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2Z)-5,6-dichloro-2-[(2E,4E)-5-(5,6-dichloro-1-ethyl-3-hexylbenzimidazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid
CID 140867885
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
5-[2-[3-[1-[6-[(6-amino-6-oxohexyl)amino]-6-oxohexyl]-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]pentyl-triethylazanium dibromide
CID 87910414
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
3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 4246950
3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 3681841
2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid
CID 101141015
(3S,5S,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 129191258
3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-5-(ethylcarbamoyl)-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 59919391
5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid
CID 76772141
3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 3035341
3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate
CID 99660082

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide?
The IUPAC name of 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide (CID 56841120) is 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide.
What is the SMILES notation for 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide?
The canonical SMILES for 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide is CCN1/C(=C/C=C/c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2CCCOC(C)=O)N(CCCOC(C)=O)c2cc(Cl)c(Cl)cc21.[I-].
What is the InChIKey of 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide?
The InChIKey is HYLRUFVMURJYFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35Cl4N4O4.HI/c1-5-36-26-16-22(32)24(34)18-28(26)38(12-8-14-42-20(3)40)30(36)10-7-11-31-37(6-2)27-17-23(33)25(35)19-29(27)39(31)13-9-15-43-21(4)41;/h7,10-11,16-19H,5-6,8-9,12-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide?
3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide has a molecular weight of 796.36 g/mol, XLogP of 4.67, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide is sourced from PubChem (CID 56841120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).