ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

C24H32N3O3+ — CID 8829747

IUPACethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCCn1c(C)cc(C(=O)Cn2c(C)[n+](CC)c3ccc(C(=O)OCC)cc32)c1C
InChIInChI=1S/C24H32N3O3/c1-7-12-26-16(4)13-20(17(26)5)23(28)15-27-18(6)25(8-2)21-11-10-19(14-22(21)27)24(29)30-9-3/h10-11,13-14H,7-9,12,15H2,1-6H3/q+1
InChIKeyAELSSIMZDOQHRM-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.15
Rot. Bonds8

About ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate

ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 8829747) has the molecular formula C24H32N3O3+ and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID8829747
Molecular FormulaC24H32N3O3+
Molecular Weight410.54 g/mol
Exact Mass410.24
IUPAC Nameethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCCn1c(C)cc(C(=O)Cn2c(C)[n+](CC)c3ccc(C(=O)OCC)cc32)c1C
InChIInChI=1S/C24H32N3O3/c1-7-12-26-16(4)13-20(17(26)5)23(28)15-27-18(6)25(8-2)21-11-10-19(14-22(21)27)24(29)30-9-3/h10-11,13-14H,7-9,12,15H2,1-6H3/q+1
InChIKeyAELSSIMZDOQHRM-UHFFFAOYSA-N
XLogP4.15
TPSA57.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829782
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804
ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829585
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806027

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate (CID 8829747) is ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is CCCn1c(C)cc(C(=O)Cn2c(C)[n+](CC)c3ccc(C(=O)OCC)cc32)c1C.
What is the InChIKey of ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is AELSSIMZDOQHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N3O3/c1-7-12-26-16(4)13-20(17(26)5)23(28)15-27-18(6)25(8-2)21-11-10-19(14-22(21)27)24(29)30-9-3/h10-11,13-14H,7-9,12,15H2,1-6H3/q+1.
What are the key properties of ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 8829747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).