ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide

C13H19BrN3O2+ — CID 126959840

IUPACethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
SMILESBr.CCOC(=O)C[n+]1c(N)n(CC)c2ccccc21
InChIInChI=1S/C13H17N3O2.BrH/c1-3-15-10-7-5-6-8-11(10)16(13(15)14)9-12(17)18-4-2;/h5-8,14H,3-4,9H2,1-2H3;1H/p+1
InChIKeyDEABGMDWLDINHG-UHFFFAOYSA-O
MW329.22 g/mol
LogP1.67
Rot. Bonds4

About ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide

ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide (PubChem CID 126959840) has the molecular formula C13H19BrN3O2+ and a molecular weight of 329.22 g/mol. Its IUPAC name is ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
PubChem CID126959840
Molecular FormulaC13H19BrN3O2+
Molecular Weight329.22 g/mol
Exact Mass328.07
IUPAC Nameethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
SMILESBr.CCOC(=O)C[n+]1c(N)n(CC)c2ccccc21
InChIInChI=1S/C13H17N3O2.BrH/c1-3-15-10-7-5-6-8-11(10)16(13(15)14)9-12(17)18-4-2;/h5-8,14H,3-4,9H2,1-2H3;1H/p+1
InChIKeyDEABGMDWLDINHG-UHFFFAOYSA-O
XLogP1.67
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 51.67
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
CID 3380342
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
CID 2858267
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
CID 126958140
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-fluorophenyl)ethanone bromide
CID 44656565
benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide
CID 87323985
ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
CID 126957002
1-(2-amino-3-butylbenzimidazol-1-ium-1-yl)propan-2-one
CID 40524205
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide?
The IUPAC name of ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide (CID 126959840) is ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide.
What is the SMILES notation for ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide?
The canonical SMILES for ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide is Br.CCOC(=O)C[n+]1c(N)n(CC)c2ccccc21.
What is the InChIKey of ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide?
The InChIKey is DEABGMDWLDINHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O2.BrH/c1-3-15-10-7-5-6-8-11(10)16(13(15)14)9-12(17)18-4-2;/h5-8,14H,3-4,9H2,1-2H3;1H/p+1.
What are the key properties of ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide?
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide has a molecular weight of 329.22 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide is sourced from PubChem (CID 126959840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).