2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride

C12H19ClN2O3 — CID 18466334

IUPAC2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCOC(=O)c1ccc(N)cc1O.[Cl-]
InChIInChI=1S/C12H18N2O3.ClH/c1-14(2,3)6-7-17-12(16)10-5-4-9(13)8-11(10)15;/h4-5,8H,6-7H2,1-3H3,(H2-,13,15,16);1H
InChIKeyXFYINZNBSIZGFU-UHFFFAOYSA-N
MW274.75 g/mol
LogP-2.16
Rot. Bonds4

About 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride

2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride (PubChem CID 18466334) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride
PubChem CID18466334
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Name2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCOC(=O)c1ccc(N)cc1O.[Cl-]
InChIInChI=1S/C12H18N2O3.ClH/c1-14(2,3)6-7-17-12(16)10-5-4-9(13)8-11(10)15;/h4-5,8H,6-7H2,1-3H3,(H2-,13,15,16);1H
InChIKeyXFYINZNBSIZGFU-UHFFFAOYSA-N
XLogP-2.16
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 5-2.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide
CID 18417813
magnesium;hydride;2-(2-hydroxybenzoyl)oxyethyl-trimethylazanium
CID 172995002
4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
4-methylpentyl 4-amino-2-hydroxybenzoate
CID 61304479
5-hydroxypentyl 4-amino-2-hydroxybenzoate
CID 121013033
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide
CID 24836782
CID 66765974
CID 66765974
2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium
CID 20778759
cyclopentylmethyl 4-amino-2-hydroxybenzoate
CID 66323288
ethenyl 4-amino-2-hydroxybenzoate
CID 21423592
CID 131855870
CID 131855870
(2-fluorophenyl)methyl 4-amino-2-hydroxybenzoate
CID 63933212

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride?
The IUPAC name of 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride (CID 18466334) is 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride.
What is the SMILES notation for 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride?
The canonical SMILES for 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride is C[N+](C)(C)CCOC(=O)c1ccc(N)cc1O.[Cl-].
What is the InChIKey of 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride?
The InChIKey is XFYINZNBSIZGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3.ClH/c1-14(2,3)6-7-17-12(16)10-5-4-9(13)8-11(10)15;/h4-5,8H,6-7H2,1-3H3,(H2-,13,15,16);1H.
What are the key properties of 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride?
2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride has a molecular weight of 274.75 g/mol, XLogP of -2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride is sourced from PubChem (CID 18466334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).