prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride

C15H20ClN2O2+ — CID 126958140

IUPACprop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
SMILESC=CCOC(=O)C[n+]1c(C)n(CC)c2ccccc21.Cl
InChIInChI=1S/C15H19N2O2.ClH/c1-4-10-19-15(18)11-17-12(3)16(5-2)13-8-6-7-9-14(13)17;/h4,6-9H,1,5,10-11H2,2-3H3;1H/q+1;
InChIKeyZWWWMBQXJRTPNB-UHFFFAOYSA-N
MW295.79 g/mol
LogP2.41
Rot. Bonds5

About prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride

prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride (PubChem CID 126958140) has the molecular formula C15H20ClN2O2+ and a molecular weight of 295.79 g/mol. Its IUPAC name is prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride.

Molecular Properties

Compound Nameprop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
PubChem CID126958140
Molecular FormulaC15H20ClN2O2+
Molecular Weight295.79 g/mol
Exact Mass295.12
IUPAC Nameprop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
SMILESC=CCOC(=O)C[n+]1c(C)n(CC)c2ccccc21.Cl
InChIInChI=1S/C15H19N2O2.ClH/c1-4-10-19-15(18)11-17-12(3)16(5-2)13-8-6-7-9-14(13)17;/h4,6-9H,1,5,10-11H2,2-3H3;1H/q+1;
InChIKeyZWWWMBQXJRTPNB-UHFFFAOYSA-N
XLogP2.41
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840
(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate
CID 88891954
ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
CID 126957002
benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide
CID 87323985
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
CID 2858267
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride?
The IUPAC name of prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride (CID 126958140) is prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride.
What is the SMILES notation for prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride?
The canonical SMILES for prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride is C=CCOC(=O)C[n+]1c(C)n(CC)c2ccccc21.Cl.
What is the InChIKey of prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride?
The InChIKey is ZWWWMBQXJRTPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O2.ClH/c1-4-10-19-15(18)11-17-12(3)16(5-2)13-8-6-7-9-14(13)17;/h4,6-9H,1,5,10-11H2,2-3H3;1H/q+1;.
What are the key properties of prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride?
prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride has a molecular weight of 295.79 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride is sourced from PubChem (CID 126958140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).