5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole

C23H26Cl2N4 — CID 3022671

IUPAC5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole
SMILESCCN1C(=CC=CC2N(C)c3cc(Cl)ccc3N2CC)N(C)c2cc(Cl)ccc21
InChIInChI=1S/C23H26Cl2N4/c1-5-28-18-12-10-16(24)14-20(18)26(3)22(28)8-7-9-23-27(4)21-15-17(25)11-13-19(21)29(23)6-2/h7-15,22H,5-6H2,1-4H3
InChIKeyIYXWGZAQHGEAEE-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.97
Rot. Bonds4

About 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole

5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole (PubChem CID 3022671) has the molecular formula C23H26Cl2N4 and a molecular weight of 429.40 g/mol. Its IUPAC name is 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole.

Molecular Properties

Compound Name5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole
PubChem CID3022671
Molecular FormulaC23H26Cl2N4
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole
SMILESCCN1C(=CC=CC2N(C)c3cc(Cl)ccc3N2CC)N(C)c2cc(Cl)ccc21
InChIInChI=1S/C23H26Cl2N4/c1-5-28-18-12-10-16(24)14-20(18)26(3)22(28)8-7-9-23-27(4)21-15-17(25)11-13-19(21)29(23)6-2/h7-15,22H,5-6H2,1-4H3
InChIKeyIYXWGZAQHGEAEE-UHFFFAOYSA-N
XLogP5.97
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole;hydroiodide
CID 170846667
4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2H-benzimidazol-1-yl]butane-2-sulfonic acid
CID 20832802
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
5-chloro-2-[3-(5-chloro-3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 57358220
4-(5,6-dichloro-1,3-diethyl-2H-benzimidazol-2-yl)-N,N-diethylbuta-1,3-dien-1-amine
CID 57057485
6-chloro-1-methyl-3-(propylamino)-3H-indol-2-one
CID 82236816
(2Z)-2-(5-chloro-3,3-diethyl-1-methylindol-2-ylidene)acetaldehyde
CID 88841923
4-[5,6-dichloro-2-[(E,3Z)-3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-2,3-dihydrobenzimidazol-3-ium-1-yl]butane-1-sulfonic acid
CID 21117858
2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
CID 138398212
3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate
CID 158450958
7-chloro-4-ethyl-3-methyl-1,3-dihydroquinoxalin-2-one
CID 115095619
9-chloro-7-ethyl-3-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
CID 66769814

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole?
The IUPAC name of 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole (CID 3022671) is 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole.
What is the SMILES notation for 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole?
The canonical SMILES for 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole is CCN1C(=CC=CC2N(C)c3cc(Cl)ccc3N2CC)N(C)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole?
The InChIKey is IYXWGZAQHGEAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4/c1-5-28-18-12-10-16(24)14-20(18)26(3)22(28)8-7-9-23-27(4)21-15-17(25)11-13-19(21)29(23)6-2/h7-15,22H,5-6H2,1-4H3.
What are the key properties of 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole?
5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole has a molecular weight of 429.40 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole is sourced from PubChem (CID 3022671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).