lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite

C12H19LiNO7S- — CID 54724027

IUPAClithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite
SMILESC[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=S([O-])[O-].[Li+]
InChIInChI=1S/C7H6O3.C5H14NO.Li.H2O3S/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;;1-4(2)3/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3;;(H2,1,2,3)/q;2*+1;/p-3
InChIKeyJAIHHQMJQZPZFO-UHFFFAOYSA-K
MW328.29 g/mol
LogP-3.86
Rot. Bonds3

About lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite

lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite (PubChem CID 54724027) has the molecular formula C12H19LiNO7S- and a molecular weight of 328.29 g/mol. Its IUPAC name is lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite.

Molecular Properties

Compound Namelithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite
PubChem CID54724027
Molecular FormulaC12H19LiNO7S-
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Namelithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite
SMILESC[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=S([O-])[O-].[Li+]
InChIInChI=1S/C7H6O3.C5H14NO.Li.H2O3S/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;;1-4(2)3/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3;;(H2,1,2,3)/q;2*+1;/p-3
InChIKeyJAIHHQMJQZPZFO-UHFFFAOYSA-K
XLogP-3.86
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 5-3.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

lithium;2-carboxyphenolate;hydride;2-hydroxyethyl(trimethyl)azanium
CID 173378230
tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate
CID 68944978
2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide
CID 70601958
magnesium;2-hydroxyethyl(trimethyl)azanium;2-oxidobenzoate
CID 131698602
dilithium bis(2-carboxyphenolate)
CID 54690284
2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 174928429
sodium;2-carboxyphenolate;hydrogen sulfite
CID 54679050
2-carboxyphenolate;hexadecyl(trimethyl)azanium;hydrate
CID 139053931
2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
CID 70450706
2-carboxyphenolate;ethane;methane
CID 158005371
magnesium tris(2-carboxyphenolate)
CID 54714197

Frequently Asked Questions

What is the IUPAC name of lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite?
The IUPAC name of lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite (CID 54724027) is lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite.
What is the SMILES notation for lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite?
The canonical SMILES for lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite is C[N+](C)(C)CCO.O=C(O)c1ccccc1[O-].O=S([O-])[O-].[Li+].
What is the InChIKey of lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite?
The InChIKey is JAIHHQMJQZPZFO-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H6O3.C5H14NO.Li.H2O3S/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;;1-4(2)3/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3;;(H2,1,2,3)/q;2*+1;/p-3.
What are the key properties of lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite?
lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite has a molecular weight of 328.29 g/mol, XLogP of -3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite is sourced from PubChem (CID 54724027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).