benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide

C19H21BrN2O3 — CID 87323985

IUPACbenzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide
SMILESCCn1c(CO)[n+](CC(=O)OCc2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C19H21N2O3.BrH/c1-2-20-16-10-6-7-11-17(16)21(18(20)13-22)12-19(23)24-14-15-8-4-3-5-9-15;/h3-11,22H,2,12-14H2,1H3;1H/q+1;/p-1
InChIKeyTZKSPIMTSTXZJD-UHFFFAOYSA-M
MW405.29 g/mol
LogP-0.81
Rot. Bonds6

About benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide

benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide (PubChem CID 87323985) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide.

Molecular Properties

Compound Namebenzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide
PubChem CID87323985
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Namebenzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide
SMILESCCn1c(CO)[n+](CC(=O)OCc2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C19H21N2O3.BrH/c1-2-20-16-10-6-7-11-17(16)21(18(20)13-22)12-19(23)24-14-15-8-4-3-5-9-15;/h3-11,22H,2,12-14H2,1H3;1H/q+1;/p-1
InChIKeyTZKSPIMTSTXZJD-UHFFFAOYSA-M
XLogP-0.81
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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;hydrobromide
CID 126959840
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
CID 2858267
benzyl propanoate;hydrochloride
CID 140986165
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 3,4-dimethylhexanoate
CID 123356915
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
CID 126957002
benzyl 2-aminoacetate
CID 122130027
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide?
The IUPAC name of benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide (CID 87323985) is benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide.
What is the SMILES notation for benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide?
The canonical SMILES for benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide is CCn1c(CO)[n+](CC(=O)OCc2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide?
The InChIKey is TZKSPIMTSTXZJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N2O3.BrH/c1-2-20-16-10-6-7-11-17(16)21(18(20)13-22)12-19(23)24-14-15-8-4-3-5-9-15;/h3-11,22H,2,12-14H2,1H3;1H/q+1;/p-1.
What are the key properties of benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide?
benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide has a molecular weight of 405.29 g/mol, XLogP of -0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide is sourced from PubChem (CID 87323985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).