ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride

C11H15ClN4O2 — CID 2858267

IUPACethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
SMILESCCOC(=O)C[n+]1c(N)n(N)c2ccccc21.[Cl-]
InChIInChI=1S/C11H14N4O2.ClH/c1-2-17-10(16)7-14-8-5-3-4-6-9(8)15(13)11(14)12;/h3-6,12H,2,7,13H2,1H3;1H
InChIKeyHUJCAUGQYQJOAU-UHFFFAOYSA-N
MW270.72 g/mol
LogP-3.21
Rot. Bonds3

About ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride

ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride (PubChem CID 2858267) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride.

Molecular Properties

Compound Nameethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
PubChem CID2858267
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Nameethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride
SMILESCCOC(=O)C[n+]1c(N)n(N)c2ccccc21.[Cl-]
InChIInChI=1S/C11H14N4O2.ClH/c1-2-17-10(16)7-14-8-5-3-4-6-9(8)15(13)11(14)12;/h3-6,12H,2,7,13H2,1H3;1H
InChIKeyHUJCAUGQYQJOAU-UHFFFAOYSA-N
XLogP-3.21
TPSA87.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 5-3.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride?
The IUPAC name of ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride (CID 2858267) is ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride.
What is the SMILES notation for ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride?
The canonical SMILES for ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride is CCOC(=O)C[n+]1c(N)n(N)c2ccccc21.[Cl-].
What is the InChIKey of ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride?
The InChIKey is HUJCAUGQYQJOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2.ClH/c1-2-17-10(16)7-14-8-5-3-4-6-9(8)15(13)11(14)12;/h3-6,12H,2,7,13H2,1H3;1H.
What are the key properties of ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride?
ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride has a molecular weight of 270.72 g/mol, XLogP of -3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-diaminobenzimidazol-1-ium-1-yl)acetate chloride is sourced from PubChem (CID 2858267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).