ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide

C14H19BrN2O2 — CID 14067546

IUPACethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
SMILESCCCn1c[n+](CC(=O)OCC)c2ccccc21.[Br-]
InChIInChI=1S/C14H19N2O2.BrH/c1-3-9-15-11-16(10-14(17)18-4-2)13-8-6-5-7-12(13)15;/h5-8,11H,3-4,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyVUFGATPKYVSOJF-UHFFFAOYSA-M
MW327.22 g/mol
LogP-1.09
Rot. Bonds5

About ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide

ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide (PubChem CID 14067546) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
PubChem CID14067546
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nameethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide
SMILESCCCn1c[n+](CC(=O)OCC)c2ccccc21.[Br-]
InChIInChI=1S/C14H19N2O2.BrH/c1-3-9-15-11-16(10-14(17)18-4-2)13-8-6-5-7-12(13)15;/h5-8,11H,3-4,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyVUFGATPKYVSOJF-UHFFFAOYSA-M
XLogP-1.09
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide?
The IUPAC name of ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide (CID 14067546) is ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide?
The canonical SMILES for ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide is CCCn1c[n+](CC(=O)OCC)c2ccccc21.[Br-].
What is the InChIKey of ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide?
The InChIKey is VUFGATPKYVSOJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N2O2.BrH/c1-3-9-15-11-16(10-14(17)18-4-2)13-8-6-5-7-12(13)15;/h5-8,11H,3-4,9-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide?
ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide has a molecular weight of 327.22 g/mol, XLogP of -1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-propylbenzimidazol-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 14067546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).