(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole

C25H19Cl4N4O6S2+ — CID 21138329

IUPAC(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole
SMILESCCN1/C(=C\C=C\c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2C#CSOOO)N(C#CSOOO)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C25H18Cl4N4O6S2/c1-3-30-20-12-16(26)18(28)14-22(20)32(8-10-40-38-36-34)24(30)6-5-7-25-31(4-2)21-13-17(27)19(29)15-23(21)33(25)9-11-41-39-37-35/h5-7,12-15H,3-4H2,1-2H3,(H-,34,35)/p+1
InChIKeyJOXQVVJGHCADLC-UHFFFAOYSA-O
MW677.39 g/mol
LogP7.59
Rot. Bonds8

About (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole

(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole (PubChem CID 21138329) has the molecular formula C25H19Cl4N4O6S2+ and a molecular weight of 677.39 g/mol. Its IUPAC name is (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole.

Molecular Properties

Compound Name(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole
PubChem CID21138329
Molecular FormulaC25H19Cl4N4O6S2+
Molecular Weight677.39 g/mol
Exact Mass674.95
IUPAC Name(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole
SMILESCCN1/C(=C\C=C\c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2C#CSOOO)N(C#CSOOO)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C25H18Cl4N4O6S2/c1-3-30-20-12-16(26)18(28)14-22(20)32(8-10-40-38-36-34)24(30)6-5-7-25-31(4-2)21-13-17(27)19(29)15-23(21)33(25)9-11-41-39-37-35/h5-7,12-15H,3-4H2,1-2H3,(H-,34,35)/p+1
InChIKeyJOXQVVJGHCADLC-UHFFFAOYSA-O
XLogP7.59
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.39
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole
CID 59038687
5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole
CID 5353694
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-[(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
3-[5,6-dichloro-2-[3-[5,6-dichloro-1-(2,3-dihydroxypropyl)-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1,2-diol
CID 4046534
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
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
(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide
CID 146050782
(2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole
CID 25066244
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole?
The IUPAC name of (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole (CID 21138329) is (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole.
What is the SMILES notation for (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole?
The canonical SMILES for (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole is CCN1/C(=C\C=C\c2n(CC)c3cc(Cl)c(Cl)cc3[n+]2C#CSOOO)N(C#CSOOO)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole?
The InChIKey is JOXQVVJGHCADLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H18Cl4N4O6S2/c1-3-30-20-12-16(26)18(28)14-22(20)32(8-10-40-38-36-34)24(30)6-5-7-25-31(4-2)21-13-17(27)19(29)15-23(21)33(25)9-11-41-39-37-35/h5-7,12-15H,3-4H2,1-2H3,(H-,34,35)/p+1.
What are the key properties of (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole?
(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole has a molecular weight of 677.39 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole is sourced from PubChem (CID 21138329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).