ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate

C20H23ClN2O6 — CID 2876122

IUPACethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate
SMILESCCOC(=O)c1ccc2c(c1)n(Cc1ccccc1)c(C)[n+]2CC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H23N2O2.ClHO4/c1-4-21-15(3)22(14-16-9-7-6-8-10-16)19-13-17(11-12-18(19)21)20(23)24-5-2;2-1(3,4)5/h6-13H,4-5,14H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDNESHGOQXDBVRF-UHFFFAOYSA-M
MW422.87 g/mol
LogP-1.27
Rot. Bonds5

About ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate

ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate (PubChem CID 2876122) has the molecular formula C20H23ClN2O6 and a molecular weight of 422.87 g/mol. Its IUPAC name is ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate
PubChem CID2876122
Molecular FormulaC20H23ClN2O6
Molecular Weight422.87 g/mol
Exact Mass422.12
IUPAC Nameethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate
SMILESCCOC(=O)c1ccc2c(c1)n(Cc1ccccc1)c(C)[n+]2CC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H23N2O2.ClHO4/c1-4-21-15(3)22(14-16-9-7-6-8-10-16)19-13-17(11-12-18(19)21)20(23)24-5-2;2-1(3,4)5/h6-13H,4-5,14H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDNESHGOQXDBVRF-UHFFFAOYSA-M
XLogP-1.27
TPSA127.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate?
The IUPAC name of ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate (CID 2876122) is ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate.
What is the SMILES notation for ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate?
The canonical SMILES for ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate is CCOC(=O)c1ccc2c(c1)n(Cc1ccccc1)c(C)[n+]2CC.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate?
The InChIKey is DNESHGOQXDBVRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N2O2.ClHO4/c1-4-21-15(3)22(14-16-9-7-6-8-10-16)19-13-17(11-12-18(19)21)20(23)24-5-2;2-1(3,4)5/h6-13H,4-5,14H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate?
ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate has a molecular weight of 422.87 g/mol, XLogP of -1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate perchlorate is sourced from PubChem (CID 2876122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).