N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide

C21H23ClIN3O — CID 54585822

IUPACN-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide
SMILESCCn1c(C=CN(C(C)=O)c2ccccc2)[n+](CC)c2ccc(Cl)cc21.[I-]
InChIInChI=1S/C21H23ClN3O.HI/c1-4-23-19-12-11-17(22)15-20(19)24(5-2)21(23)13-14-25(16(3)26)18-9-7-6-8-10-18;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyROTCVUPCQRVLOS-UHFFFAOYSA-M
MW495.79 g/mol
LogP1.65
Rot. Bonds5

About N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide

N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide (PubChem CID 54585822) has the molecular formula C21H23ClIN3O and a molecular weight of 495.79 g/mol. Its IUPAC name is N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide.

Molecular Properties

Compound NameN-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide
PubChem CID54585822
Molecular FormulaC21H23ClIN3O
Molecular Weight495.79 g/mol
Exact Mass495.06
IUPAC NameN-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide
SMILESCCn1c(C=CN(C(C)=O)c2ccccc2)[n+](CC)c2ccc(Cl)cc21.[I-]
InChIInChI=1S/C21H23ClN3O.HI/c1-4-23-19-12-11-17(22)15-20(19)24(5-2)21(23)13-14-25(16(3)26)18-9-7-6-8-10-18;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyROTCVUPCQRVLOS-UHFFFAOYSA-M
XLogP1.65
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.79
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 1381935
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196
2-[3-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-1,3-oxazolidine
CID 91124011
N-[(1E,3E)-4-(6-chloro-3-octyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 59006009
N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
CID 6453313
N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
CID 2827593
2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
CID 72728982
4-[6-chloro-2-[(E,3E)-3-(5-chloro-3-ethyl-6-methyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-3-ium-1-yl]butane-1-sulfonic acid
CID 90473007
N-[[(2E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-phenylacetamide
CID 135887982
N-[(E)-2-(3-butyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
CID 20695756
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-methylaniline iodide
CID 5337526
N-[(E)-2-(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-methylaniline
CID 793039

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide?
The IUPAC name of N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide (CID 54585822) is N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide.
What is the SMILES notation for N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide?
The canonical SMILES for N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide is CCn1c(C=CN(C(C)=O)c2ccccc2)[n+](CC)c2ccc(Cl)cc21.[I-].
What is the InChIKey of N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide?
The InChIKey is ROTCVUPCQRVLOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23ClN3O.HI/c1-4-23-19-12-11-17(22)15-20(19)24(5-2)21(23)13-14-25(16(3)26)18-9-7-6-8-10-18;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide?
N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide has a molecular weight of 495.79 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)ethenyl]-N-phenylacetamide iodide is sourced from PubChem (CID 54585822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).