ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide

C21H33IN2O2 — CID 45488444

IUPACethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCCCCCCC[n+]1c(C)n(CC)c2cc(C(=O)OCC)ccc21.[I-]
InChIInChI=1S/C21H33N2O2.HI/c1-5-8-9-10-11-12-15-23-17(4)22(6-2)20-16-18(13-14-19(20)23)21(24)25-7-3;/h13-14,16H,5-12,15H2,1-4H3;1H/q+1;/p-1
InChIKeyMQYHWGUIQJDWIE-UHFFFAOYSA-M
MW472.41 g/mol
LogP1.80
Rot. Bonds10

About ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide

ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide (PubChem CID 45488444) has the molecular formula C21H33IN2O2 and a molecular weight of 472.41 g/mol. Its IUPAC name is ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide.

Molecular Properties

Compound Nameethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide
PubChem CID45488444
Molecular FormulaC21H33IN2O2
Molecular Weight472.41 g/mol
Exact Mass472.16
IUPAC Nameethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCCCCCCC[n+]1c(C)n(CC)c2cc(C(=O)OCC)ccc21.[I-]
InChIInChI=1S/C21H33N2O2.HI/c1-5-8-9-10-11-12-15-23-17(4)22(6-2)20-16-18(13-14-19(20)23)21(24)25-7-3;/h13-14,16H,5-12,15H2,1-4H3;1H/q+1;/p-1
InChIKeyMQYHWGUIQJDWIE-UHFFFAOYSA-M
XLogP1.80
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
1-Cyclohexylbenzodiazole-5-carboxylic acid
CID 513903
(4S,7R,8S,9S,13Z,16S)-16-(1,2-dimethylbenzimidazol-5-yl)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 44326678
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide?
The IUPAC name of ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide (CID 45488444) is ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide.
What is the SMILES notation for ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide?
The canonical SMILES for ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide is CCCCCCCC[n+]1c(C)n(CC)c2cc(C(=O)OCC)ccc21.[I-].
What is the InChIKey of ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide?
The InChIKey is MQYHWGUIQJDWIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H33N2O2.HI/c1-5-8-9-10-11-12-15-23-17(4)22(6-2)20-16-18(13-14-19(20)23)21(24)25-7-3;/h13-14,16H,5-12,15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide?
ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide has a molecular weight of 472.41 g/mol, XLogP of 1.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate iodide is sourced from PubChem (CID 45488444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).