N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline

C20H22Cl2N3+ — CID 1381935

IUPACN-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline
SMILESCCn1c(C=CN(C)c2ccccc2)[n+](CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H22Cl2N3/c1-4-24-18-13-16(21)17(22)14-19(18)25(5-2)20(24)11-12-23(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3/q+1
InChIKeyJPDANWNFKJVSKB-UHFFFAOYSA-N
MW375.32 g/mol
LogP5.38
Rot. Bonds5

About N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline

N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline (PubChem CID 1381935) has the molecular formula C20H22Cl2N3+ and a molecular weight of 375.32 g/mol. Its IUPAC name is N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline.

Molecular Properties

Compound NameN-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline
PubChem CID1381935
Molecular FormulaC20H22Cl2N3+
Molecular Weight375.32 g/mol
Exact Mass374.12
IUPAC NameN-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline
SMILESCCn1c(C=CN(C)c2ccccc2)[n+](CC)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C20H22Cl2N3/c1-4-24-18-13-16(21)17(22)14-19(18)25(5-2)20(24)11-12-23(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3/q+1
InChIKeyJPDANWNFKJVSKB-UHFFFAOYSA-N
XLogP5.38
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.32
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide
CID 54585822
5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole
CID 5353694
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 793039
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
CID 5337526
N-[(E)-2-[5-(1,3-benzoxazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 51349692
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
N-but-1-enyl-N-methylaniline
CID 54394992
5,6-dichloro-1-ethyl-2-methyl-3-octylbenzimidazol-3-ium
CID 21206570
2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine
CID 91124011
3-[(2E)-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-5-nitroindol-1-yl]propane-1-sulfonic acid
CID 177384744
N-[(E)-2-[9-[10-[3,6-bis[(E)-[methyl(phenyl)hydrazinylidene]methyl]carbazol-9-yl]decyl]-6-[(E)-[methyl(phenyl)hydrazinylidene]methyl]carbazol-3-yl]ethenyl]-N-methylaniline
CID 20719221
7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid
CID 25131025

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The IUPAC name of N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline (CID 1381935) is N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline.
What is the SMILES notation for N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The canonical SMILES for N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline is CCn1c(C=CN(C)c2ccccc2)[n+](CC)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline?
The InChIKey is JPDANWNFKJVSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N3/c1-4-24-18-13-16(21)17(22)14-19(18)25(5-2)20(24)11-12-23(3)15-9-7-6-8-10-15/h6-14H,4-5H2,1-3H3/q+1.
What are the key properties of N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline?
N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline has a molecular weight of 375.32 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline is sourced from PubChem (CID 1381935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).