2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol

C16H24N3O3+ — CID 145120972

IUPAC2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol
SMILESC[n+]1c(CN)n(CC2CCCO2)c2cc(OCCO)ccc21
InChIInChI=1S/C16H24N3O3/c1-18-14-5-4-12(22-8-6-20)9-15(14)19(16(18)10-17)11-13-3-2-7-21-13/h4-5,9,13,20H,2-3,6-8,10-11,17H2,1H3/q+1
InChIKeyXQWLLPSUYNURHX-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.47
Rot. Bonds6

About 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol

2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol (PubChem CID 145120972) has the molecular formula C16H24N3O3+ and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol.

Molecular Properties

Compound Name2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol
PubChem CID145120972
Molecular FormulaC16H24N3O3+
Molecular Weight306.39 g/mol
Exact Mass306.18
IUPAC Name2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol
SMILESC[n+]1c(CN)n(CC2CCCO2)c2cc(OCCO)ccc21
InChIInChI=1S/C16H24N3O3/c1-18-14-5-4-12(22-8-6-20)9-15(14)19(16(18)10-17)11-13-3-2-7-21-13/h4-5,9,13,20H,2-3,6-8,10-11,17H2,1H3/q+1
InChIKeyXQWLLPSUYNURHX-UHFFFAOYSA-N
XLogP0.47
TPSA73.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-6-chloro-N-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122418575
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
3-amino-N-[[1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]-5-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethoxy]benzimidazol-1-ium-2-yl]methyl]-6-(iodomethyl)pyrazine-2-carboxamide
CID 126619637
(1R)-1-[2-fluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 107718599
2-[[5-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]-1-ethyl-3-[[(2S)-oxolan-2-yl]methyl]benzimidazol-1-ium-2-yl]methyl]isoindole-1,3-dione;2,2,2-trifluoroacetate
CID 162327763
N'-hydroxy-4-[2-(oxolan-2-yl)ethoxy]benzenecarboximidamide
CID 77057898
2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
2-fluoro-N-(2-hydroxyethoxy)-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 141214965
3,5-diamino-6-chloro-N-[[1-ethyl-3-(oxolan-2-ylmethyl)-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide;fluoromethane
CID 145120996
methyl 4-[[5-(hydroxymethyl)-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115302
1-[2-(3-ethoxyphenoxy)ethyl]-4-(oxolan-2-ylmethyl)piperazine
CID 50956772
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol?
The IUPAC name of 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol (CID 145120972) is 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol.
What is the SMILES notation for 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol?
The canonical SMILES for 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol is C[n+]1c(CN)n(CC2CCCO2)c2cc(OCCO)ccc21.
What is the InChIKey of 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol?
The InChIKey is XQWLLPSUYNURHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N3O3/c1-18-14-5-4-12(22-8-6-20)9-15(14)19(16(18)10-17)11-13-3-2-7-21-13/h4-5,9,13,20H,2-3,6-8,10-11,17H2,1H3/q+1.
What are the key properties of 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol?
2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol has a molecular weight of 306.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-1-methyl-3-(oxolan-2-ylmethyl)benzimidazol-1-ium-5-yl]oxyethanol is sourced from PubChem (CID 145120972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).