[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate

C16H25N4O6+ — CID 88995804

IUPAC[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C16H24N4O6/c1-12(2)19(13(3)4)16(22)25-11-18-8-5-6-14(10-18)15(21)17-7-9-26-20(23)24/h5-6,8,10,12-13H,7,9,11H2,1-4H3/p+1
InChIKeyIDJDGTVXMMQIAO-UHFFFAOYSA-O
MW369.40 g/mol
LogP1.13
Rot. Bonds9

About [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate

[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate (PubChem CID 88995804) has the molecular formula C16H25N4O6+ and a molecular weight of 369.40 g/mol. Its IUPAC name is [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate
PubChem CID88995804
Molecular FormulaC16H25N4O6+
Molecular Weight369.40 g/mol
Exact Mass369.18
IUPAC Name[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C16H24N4O6/c1-12(2)19(13(3)4)16(22)25-11-18-8-5-6-14(10-18)15(21)17-7-9-26-20(23)24/h5-6,8,10,12-13H,7,9,11H2,1-4H3/p+1
InChIKeyIDJDGTVXMMQIAO-UHFFFAOYSA-O
XLogP1.13
TPSA114.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.13
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

[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl piperidine-1-carboxylate
CID 66555302
(2S)-1-[[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 177333067
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
(4-acetamidophenyl) 1-[di(propan-2-yl)carbamoyloxymethyl]pyridin-1-ium-3-carboxylate iodide
CID 86717653
2-[[1-(3,3-dimethyloctanoyloxymethyl)pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 172607888
2-[[1-[bis(phenylmethoxy)phosphoryloxymethyl]pyridin-1-ium-3-carbonyl]amino]ethoxy-hydroxy-oxoazanium
CID 177333018
2-(pyridine-3-carbonylamino)ethyl nitrate;hydrochloride
CID 3017561
1-cyclohexyl-N-methylethanamine;[3-[2-(hydroxyamino)oxyethylcarbamoyl]pyridin-1-ium-1-yl]methyl formate
CID 177029687

Frequently Asked Questions

What is the IUPAC name of [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate?
The IUPAC name of [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate (CID 88995804) is [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)OC[n+]1cccc(C(=O)NCCO[N+](=O)[O-])c1)C(C)C.
What is the InChIKey of [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate?
The InChIKey is IDJDGTVXMMQIAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N4O6/c1-12(2)19(13(3)4)16(22)25-11-18-8-5-6-14(10-18)15(21)17-7-9-26-20(23)24/h5-6,8,10,12-13H,7,9,11H2,1-4H3/p+1.
What are the key properties of [3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate?
[3-(2-nitrooxyethylcarbamoyl)pyridin-1-ium-1-yl]methyl N,N-di(propan-2-yl)carbamate has a molecular weight of 369.40 g/mol, XLogP of 1.13, 9 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 N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 88995804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).