ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide

C15H21IN2O2 — CID 2835800

IUPACethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCOC(=O)c1ccc2c(c1)n(CC)c(C)[n+]2CC.[I-]
InChIInChI=1S/C15H21N2O2.HI/c1-5-16-11(4)17(6-2)14-10-12(8-9-13(14)16)15(18)19-7-3;/h8-10H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyGVGGQBWFQGAZFC-UHFFFAOYSA-M
MW388.25 g/mol
LogP-0.54
Rot. Bonds4

About ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide

ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide (PubChem CID 2835800) has the molecular formula C15H21IN2O2 and a molecular weight of 388.25 g/mol. Its IUPAC name is ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide.

Molecular Properties

Compound Nameethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide
PubChem CID2835800
Molecular FormulaC15H21IN2O2
Molecular Weight388.25 g/mol
Exact Mass388.06
IUPAC Nameethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCOC(=O)c1ccc2c(c1)n(CC)c(C)[n+]2CC.[I-]
InChIInChI=1S/C15H21N2O2.HI/c1-5-16-11(4)17(6-2)14-10-12(8-9-13(14)16)15(18)19-7-3;/h8-10H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyGVGGQBWFQGAZFC-UHFFFAOYSA-M
XLogP-0.54
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzimidazole-5-carboxylic acid, 2-(trifluoromethyl)-, methyl ester
CID 55935
Brd4770
CID 72193870
1-Isopropyl-1H-benzoimidazole-5-carboxylic acid
CID 4712703
2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ketone, 1-(2-(diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-benzimidazolyl methyl
CID 25957

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
The IUPAC name of ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide (CID 2835800) is ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide.
What is the SMILES notation for ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
The canonical SMILES for ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide is CCOC(=O)c1ccc2c(c1)n(CC)c(C)[n+]2CC.[I-].
What is the InChIKey of ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
The InChIKey is GVGGQBWFQGAZFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N2O2.HI/c1-5-16-11(4)17(6-2)14-10-12(8-9-13(14)16)15(18)19-7-3;/h8-10H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide has a molecular weight of 388.25 g/mol, XLogP of -0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxylate iodide is sourced from PubChem (CID 2835800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).