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

C12H17LiN2O2 — CID 15969921

IUPAClithium 1-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.[Li+]
InChIInChI=1S/C12H17N2O2.Li/c1-9(2)14(10(3)4)12(15)11-7-5-6-8-13(11)16;/h5,7-10H,1-4H3;/q-1;+1
InChIKeyGMOGTYPTWJTKGG-UHFFFAOYSA-N
MW228.22 g/mol
LogP-1.62
Rot. Bonds3

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

lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide (PubChem CID 15969921) has the molecular formula C12H17LiN2O2 and a molecular weight of 228.22 g/mol. Its IUPAC name is lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide.

Molecular Properties

Compound Namelithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide
PubChem CID15969921
Molecular FormulaC12H17LiN2O2
Molecular Weight228.22 g/mol
Exact Mass228.15
IUPAC Namelithium 1-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.[Li+]
InChIInChI=1S/C12H17N2O2.Li/c1-9(2)14(10(3)4)12(15)11-7-5-6-8-13(11)16;/h5,7-10H,1-4H3;/q-1;+1
InChIKeyGMOGTYPTWJTKGG-UHFFFAOYSA-N
XLogP-1.62
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-1.62
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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Frequently Asked Questions

What is the IUPAC name of lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide?
The IUPAC name of lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide (CID 15969921) is lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide.
What is the SMILES notation for lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide?
The canonical SMILES for lithium 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.[Li+].
What is the InChIKey of lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide?
The InChIKey is GMOGTYPTWJTKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O2.Li/c1-9(2)14(10(3)4)12(15)11-7-5-6-8-13(11)16;/h5,7-10H,1-4H3;/q-1;+1.
What are the key properties of lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide?
lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide has a molecular weight of 228.22 g/mol, XLogP of -1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-oxido-N,N-di(propan-2-yl)-3H-pyridin-1-ium-3-ide-6-carboxamide is sourced from PubChem (CID 15969921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).