[1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate

C15H23N3O6S — CID 91575728

IUPAC[1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(CONC(=O)c1ccc[n+]([O-])c1)CN1CCCCC1
InChIInChI=1S/C15H23N3O6S/c1-25(21,22)24-14(11-17-7-3-2-4-8-17)12-23-16-15(19)13-6-5-9-18(20)10-13/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,16,19)
InChIKeyPIEYTVJORAETNY-UHFFFAOYSA-N
MW373.43 g/mol
LogP-0.19
Rot. Bonds8

About [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate

[1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate (PubChem CID 91575728) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate
PubChem CID91575728
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name[1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(CONC(=O)c1ccc[n+]([O-])c1)CN1CCCCC1
InChIInChI=1S/C15H23N3O6S/c1-25(21,22)24-14(11-17-7-3-2-4-8-17)12-23-16-15(19)13-6-5-9-18(20)10-13/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,16,19)
InChIKeyPIEYTVJORAETNY-UHFFFAOYSA-N
XLogP-0.19
TPSA111.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate with MolForge

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Related Compounds

N-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboxamide
CID 175411296
2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate
CID 3345050
N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride
CID 87879749
(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride
CID 87879747
1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
CID 13277578
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
N'-methyl-1-oxidopyridin-1-ium-3-carbohydrazide
CID 95931565
[1-(N-hydroxy-C-phenylcarbonimidoyl)oxy-3-piperidin-1-ylpropan-2-yl] acetate;hydrochloride
CID 173351826
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate
CID 6434410
N-[[2-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]methyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 51983604
3-amino-N-(1-piperidin-1-ylpropan-2-yl)benzamide;dihydrochloride
CID 119851488
N-(3-ethyl-2-morpholin-4-ylpentyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 43046384

Frequently Asked Questions

What is the IUPAC name of [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate?
The IUPAC name of [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate (CID 91575728) is [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate.
What is the SMILES notation for [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate?
The canonical SMILES for [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate is CS(=O)(=O)OC(CONC(=O)c1ccc[n+]([O-])c1)CN1CCCCC1.
What is the InChIKey of [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate?
The InChIKey is PIEYTVJORAETNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-25(21,22)24-14(11-17-7-3-2-4-8-17)12-23-16-15(19)13-6-5-9-18(20)10-13/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,16,19).
What are the key properties of [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate?
[1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate has a molecular weight of 373.43 g/mol, XLogP of -0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]oxy-3-piperidin-1-ylpropan-2-yl] methanesulfonate is sourced from PubChem (CID 91575728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).