6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium

C24H25Cl3N3O+ — CID 58381930

IUPAC6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium
SMILESCCN1C(=C/C=C/c2oc3cc(Cl)c(C)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C24H25Cl3N3O/c1-5-28-19-12-17(26)18(27)13-20(19)29(6-2)23(28)9-8-10-24-30(7-3)21-11-15(4)16(25)14-22(21)31-24/h8-14H,5-7H2,1-4H3/q+1
InChIKeyAEZCOAQFVRSIQA-UHFFFAOYSA-N
MW477.84 g/mol
LogP7.23
Rot. Bonds5

About 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium

6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium (PubChem CID 58381930) has the molecular formula C24H25Cl3N3O+ and a molecular weight of 477.84 g/mol. Its IUPAC name is 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium
PubChem CID58381930
Molecular FormulaC24H25Cl3N3O+
Molecular Weight477.84 g/mol
Exact Mass476.11
IUPAC Name6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium
SMILESCCN1C(=C/C=C/c2oc3cc(Cl)c(C)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C24H25Cl3N3O/c1-5-28-19-12-17(26)18(27)13-20(19)29(6-2)23(28)9-8-10-24-30(7-3)21-11-15(4)16(25)14-22(21)31-24/h8-14H,5-7H2,1-4H3/q+1
InChIKeyAEZCOAQFVRSIQA-UHFFFAOYSA-N
XLogP7.23
TPSA23.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.84
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propane-1-sulfonate
CID 6537994
4-[5,6-dichloro-3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]butane-1-sulfonate
CID 71401346
7,8-dichloro-10-ethyl-1-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-3,4-dihydro-[1,4]oxazino[4,3-a]benzimidazole iodide
CID 173081367
5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole
CID 5353694
4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate
CID 23528460
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-6-methoxy-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-6-methoxy-1,3-benzoxazole iodide
CID 138401991
3-ethyl-2-[7-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-5-phenyl-1,3-benzoxazole
CID 123243456
1-[2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-2-carboxylic acid
CID 20618397
[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine
CID 90926924
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-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium?
The IUPAC name of 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium (CID 58381930) is 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium.
What is the SMILES notation for 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium?
The canonical SMILES for 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium is CCN1C(=C/C=C/c2oc3cc(Cl)c(C)cc3[n+]2CC)N(CC)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium?
The InChIKey is AEZCOAQFVRSIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N3O/c1-5-28-19-12-17(26)18(27)13-20(19)29(6-2)23(28)9-8-10-24-30(7-3)21-11-15(4)16(25)14-22(21)31-24/h8-14H,5-7H2,1-4H3/q+1.
What are the key properties of 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium?
6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium has a molecular weight of 477.84 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-methyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 58381930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).