2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide

C13H21IN2O3 — CID 18417813

IUPAC2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide
SMILESCC[N+](C)(C)CCOC(=O)c1ccc(N)cc1O.[I-]
InChIInChI=1S/C13H20N2O3.HI/c1-4-15(2,3)7-8-18-13(17)11-6-5-10(14)9-12(11)16;/h5-6,9H,4,7-8H2,1-3H3,(H2-,14,16,17);1H
InChIKeyDPELRYAMBWNPNK-UHFFFAOYSA-N
MW380.23 g/mol
LogP-1.77
Rot. Bonds5

About 2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide

2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide (PubChem CID 18417813) has the molecular formula C13H21IN2O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is 2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide.

Molecular Properties

Compound Name2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide
PubChem CID18417813
Molecular FormulaC13H21IN2O3
Molecular Weight380.23 g/mol
Exact Mass380.06
IUPAC Name2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide
SMILESCC[N+](C)(C)CCOC(=O)c1ccc(N)cc1O.[I-]
InChIInChI=1S/C13H20N2O3.HI/c1-4-15(2,3)7-8-18-13(17)11-6-5-10(14)9-12(11)16;/h5-6,9H,4,7-8H2,1-3H3,(H2-,14,16,17);1H
InChIKeyDPELRYAMBWNPNK-UHFFFAOYSA-N
XLogP-1.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride
CID 18466334
ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide
CID 24833210
4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
4-methylpentyl 4-amino-2-hydroxybenzoate
CID 61304479
5-hydroxypentyl 4-amino-2-hydroxybenzoate
CID 121013033
2-[4-amino-2-(2-hydroxyethyl)benzoyl]oxyethyl-diethyl-methylazanium
CID 20778759
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
magnesium;hydride;2-(2-hydroxybenzoyl)oxyethyl-trimethylazanium
CID 172995002
cyclopentylmethyl 4-amino-2-hydroxybenzoate
CID 66323288
ethenyl 4-amino-2-hydroxybenzoate
CID 21423592
butyl 4-amino-2-methylbenzoate
CID 45089758
ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide
CID 18528267

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide?
The IUPAC name of 2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide (CID 18417813) is 2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide.
What is the SMILES notation for 2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide?
The canonical SMILES for 2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide is CC[N+](C)(C)CCOC(=O)c1ccc(N)cc1O.[I-].
What is the InChIKey of 2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide?
The InChIKey is DPELRYAMBWNPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3.HI/c1-4-15(2,3)7-8-18-13(17)11-6-5-10(14)9-12(11)16;/h5-6,9H,4,7-8H2,1-3H3,(H2-,14,16,17);1H.
What are the key properties of 2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide?
2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide has a molecular weight of 380.23 g/mol, XLogP of -1.77, 5 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-ethyl-dimethylazanium iodide is sourced from PubChem (CID 18417813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).