ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate

C16H21N2O2+ — CID 766694

IUPACethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
SMILESC=CCn1c(C)[n+](CC)c2ccc(C(=O)OCC)cc21
InChIInChI=1S/C16H21N2O2/c1-5-10-18-12(4)17(6-2)14-9-8-13(11-15(14)18)16(19)20-7-3/h5,8-9,11H,1,6-7,10H2,2-4H3/q+1
InChIKeyBVPIGWWCEKKGLO-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.62
Rot. Bonds5

About ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate

ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate (PubChem CID 766694) has the molecular formula C16H21N2O2+ and a molecular weight of 273.36 g/mol. Its IUPAC name is ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
PubChem CID766694
Molecular FormulaC16H21N2O2+
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Nameethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
SMILESC=CCn1c(C)[n+](CC)c2ccc(C(=O)OCC)cc21
InChIInChI=1S/C16H21N2O2/c1-5-10-18-12(4)17(6-2)14-9-8-13(11-15(14)18)16(19)20-7-3/h5,8-9,11H,1,6-7,10H2,2-4H3/q+1
InChIKeyBVPIGWWCEKKGLO-UHFFFAOYSA-N
XLogP2.62
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate (CID 766694) is ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate is C=CCn1c(C)[n+](CC)c2ccc(C(=O)OCC)cc21.
What is the InChIKey of ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is BVPIGWWCEKKGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O2/c1-5-10-18-12(4)17(6-2)14-9-8-13(11-15(14)18)16(19)20-7-3/h5,8-9,11H,1,6-7,10H2,2-4H3/q+1.
What are the key properties of ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate?
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 273.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 766694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).