[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate

C15H21N4O6+ — CID 66555302

IUPAC[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
SMILESO=C(NCCO[N+](=O)[O-])c1ccc[n+](COC(=O)N2CCCCC2)c1
InChIInChI=1S/C15H20N4O6/c20-14(16-6-10-25-19(22)23)13-5-4-7-17(11-13)12-24-15(21)18-8-2-1-3-9-18/h4-5,7,11H,1-3,6,8-10,12H2/p+1
InChIKeyRJCAZQRFDZILAJ-UHFFFAOYSA-O
MW353.36 g/mol
LogP0.49
Rot. Bonds7

About [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate

[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate (PubChem CID 66555302) has the molecular formula C15H21N4O6+ and a molecular weight of 353.36 g/mol. Its IUPAC name is [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
PubChem CID66555302
Molecular FormulaC15H21N4O6+
Molecular Weight353.36 g/mol
Exact Mass353.15
IUPAC Name[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
SMILESO=C(NCCO[N+](=O)[O-])c1ccc[n+](COC(=O)N2CCCCC2)c1
InChIInChI=1S/C15H20N4O6/c20-14(16-6-10-25-19(22)23)13-5-4-7-17(11-13)12-24-15(21)18-8-2-1-3-9-18/h4-5,7,11H,1-3,6,8-10,12H2/p+1
InChIKeyRJCAZQRFDZILAJ-UHFFFAOYSA-O
XLogP0.49
TPSA114.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 177333067
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate
CID 88995804
2-[[1-(3,3-dimethylbutanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607882
2-[[1-(1-cyclohexylethylcarbamoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 123646907
dihydroxy(oxo)azanium;2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;nitrate
CID 175674745
2-benzamidoethyl nitrate
CID 10536408
2-[[1-[2-[[1-[2-[[1-[2-(pyridine-3-carbonylamino)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl nitrate;diformate;nitrate
CID 175674738
[5-(2-nitrooxyethylcarbamoyl)-2H-pyridin-1-yl]methyl piperidine-1-carboxylate
CID 88996206
2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 177333018
2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607888
2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
2-[(2-hydroxybenzoyl)amino]ethyl nitrate
CID 23176246

Frequently Asked Questions

What is the IUPAC name of [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate?
The IUPAC name of [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate (CID 66555302) is [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate.
What is the SMILES notation for [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate?
The canonical SMILES for [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate is O=C(NCCO[N+](=O)[O-])c1ccc[n+](COC(=O)N2CCCCC2)c1.
What is the InChIKey of [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate?
The InChIKey is RJCAZQRFDZILAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O6/c20-14(16-6-10-25-19(22)23)13-5-4-7-17(11-13)12-24-15(21)18-8-2-1-3-9-18/h4-5,7,11H,1-3,6,8-10,12H2/p+1.
What are the key properties of [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate?
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate has a molecular weight of 353.36 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate is sourced from PubChem (CID 66555302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).