2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride

C12H20ClNO4 — CID 174928429

IUPAC2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
SMILESC[N+](C)(C)CCO.O=C(O)c1ccccc1O.[Cl-]
InChIInChI=1S/C7H6O3.C5H14NO.ClH/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3;1H/q;+1;/p-1
InChIKeyCELQOJRSSPVLGP-UHFFFAOYSA-M
MW277.75 g/mol
LogP-2.22
Rot. Bonds3

About 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride

2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride (PubChem CID 174928429) has the molecular formula C12H20ClNO4 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride.

Molecular Properties

Compound Name2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
PubChem CID174928429
Molecular FormulaC12H20ClNO4
Molecular Weight277.75 g/mol
Exact Mass277.11
IUPAC Name2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
SMILESC[N+](C)(C)CCO.O=C(O)c1ccccc1O.[Cl-]
InChIInChI=1S/C7H6O3.C5H14NO.ClH/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3;1H/q;+1;/p-1
InChIKeyCELQOJRSSPVLGP-UHFFFAOYSA-M
XLogP-2.22
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 5-2.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
magnesium;tris(2-carboxyphenolate);2-hydroxyethyl(trimethyl)azanium;tetrahydrate
CID 68944978
2-hydroxybenzoic acid;bis(yttrium)
CID 20697161
lithium;2-carboxyphenolate;hydride;2-hydroxyethyl(trimethyl)azanium
CID 173378230
bis(2-hydroxybenzoic acid);sulfane
CID 172742301
hexadecyl(trimethyl)azanium;2-hydroxybenzoic acid;bromide
CID 67301820
2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfur dioxide
CID 70601958
bismuth;2-(2-hydroxybenzoyl)oxyacetic acid;2-hydroxyethyl(trimethyl)azanium
CID 88801440
benzyl(trimethyl)azanium;2-hydroxybenzoic acid
CID 6708827
calcium;2-hydroxybenzoic acid;dichloride
CID 174829097
lithium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfite
CID 54724027
2-hydroxybenzoic acid;praseodymium
CID 87786006

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride?
The IUPAC name of 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride (CID 174928429) is 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride.
What is the SMILES notation for 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride?
The canonical SMILES for 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride is C[N+](C)(C)CCO.O=C(O)c1ccccc1O.[Cl-].
What is the InChIKey of 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride?
The InChIKey is CELQOJRSSPVLGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3.C5H14NO.ClH/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3;1H/q;+1;/p-1.
What are the key properties of 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride?
2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride has a molecular weight of 277.75 g/mol, XLogP of -2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzoic acid;2-hydroxyethyl(trimethyl)azanium;chloride is sourced from PubChem (CID 174928429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).