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

C23H27Cl2IN4 — CID 170846667

IUPAC5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole;hydroiodide
SMILESCCN1C(=CC=CC2N(C)c3cc(Cl)ccc3N2CC)N(C)c2cc(Cl)ccc21.I
InChIInChI=1S/C23H26Cl2N4.HI/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;1H
InChIKeyMZJLCNAJVFPGQH-UHFFFAOYSA-N
MW557.31 g/mol
LogP6.59
Rot. Bonds4

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

5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole;hydroiodide (PubChem CID 170846667) has the molecular formula C23H27Cl2IN4 and a molecular weight of 557.31 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;hydroiodide.

Molecular Properties

Compound Name5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole;hydroiodide
PubChem CID170846667
Molecular FormulaC23H27Cl2IN4
Molecular Weight557.31 g/mol
Exact Mass556.07
IUPAC Name5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole;hydroiodide
SMILESCCN1C(=CC=CC2N(C)c3cc(Cl)ccc3N2CC)N(C)c2cc(Cl)ccc21.I
InChIInChI=1S/C23H26Cl2N4.HI/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;1H
InChIKeyMZJLCNAJVFPGQH-UHFFFAOYSA-N
XLogP6.59
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.31
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
CID 3022671
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-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
4-(5,6-dichloro-1,3-diethyl-2H-benzimidazol-2-yl)-N,N-diethylbuta-1,3-dien-1-amine
CID 57057485
(2Z)-2-(5-chloro-3,3-diethyl-1-methylindol-2-ylidene)acetaldehyde
CID 88841923
6-chloro-1-methyl-3-(propylamino)-3H-indol-2-one
CID 82236816
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
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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;hydroiodide?
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;hydroiodide (CID 170846667) is 5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole;hydroiodide.
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;hydroiodide?
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;hydroiodide is CCN1C(=CC=CC2N(C)c3cc(Cl)ccc3N2CC)N(C)c2cc(Cl)ccc21.I.
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;hydroiodide?
The InChIKey is MZJLCNAJVFPGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4.HI/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;1H.
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;hydroiodide?
5-chloro-2-[3-(5-chloro-1-ethyl-3-methyl-2H-benzimidazol-2-yl)prop-2-enylidene]-1-ethyl-3-methylbenzimidazole;hydroiodide has a molecular weight of 557.31 g/mol, XLogP of 6.59, 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;hydroiodide is sourced from PubChem (CID 170846667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).