1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide

C12H17N2O2- — CID 10751809

IUPAC1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide
SMILESCC(C)N(C(=O)c1cc[c-]c[n+]1[O-])C(C)C
InChIInChI=1S/C12H17N2O2/c1-9(2)14(10(3)4)12(15)11-7-5-6-8-13(11)16/h5,7-10H,1-4H3/q-1
InChIKeyVKFLYNHMNKKNPG-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.38
Rot. Bonds3

About 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide

1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide (PubChem CID 10751809) has the molecular formula C12H17N2O2- and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide.

Molecular Properties

Compound Name1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide
PubChem CID10751809
Molecular FormulaC12H17N2O2-
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide
SMILESCC(C)N(C(=O)c1cc[c-]c[n+]1[O-])C(C)C
InChIInChI=1S/C12H17N2O2/c1-9(2)14(10(3)4)12(15)11-7-5-6-8-13(11)16/h5,7-10H,1-4H3/q-1
InChIKeyVKFLYNHMNKKNPG-UHFFFAOYSA-N
XLogP1.38
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2,3-dihydropyridine-6-carboxamide
CID 123947366
N-ethyl-N,2-dimethyl-2,3-dihydropyridine-6-carboxamide
CID 143639624
lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide
CID 15969921

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide?
The IUPAC name of 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide (CID 10751809) is 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide.
What is the SMILES notation for 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide?
The canonical SMILES for 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide is CC(C)N(C(=O)c1cc[c-]c[n+]1[O-])C(C)C.
What is the InChIKey of 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide?
The InChIKey is VKFLYNHMNKKNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O2/c1-9(2)14(10(3)4)12(15)11-7-5-6-8-13(11)16/h5,7-10H,1-4H3/q-1.
What are the key properties of 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide?
1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide has a molecular weight of 221.28 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide is sourced from PubChem (CID 10751809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).