2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide

C12H18INO3 — CID 13037290

IUPAC2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCOC(=O)c1ccc(O)cc1.[I-]
InChIInChI=1S/C12H17NO3.HI/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10;/h4-7H,8-9H2,1-3H3;1H
InChIKeyMZSSQMBSGRBRDI-UHFFFAOYSA-N
MW351.18 g/mol
LogP-1.74
Rot. Bonds4

About 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide

2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide (PubChem CID 13037290) has the molecular formula C12H18INO3 and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide
PubChem CID13037290
Molecular FormulaC12H18INO3
Molecular Weight351.18 g/mol
Exact Mass351.03
IUPAC Name2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCOC(=O)c1ccc(O)cc1.[I-]
InChIInChI=1S/C12H17NO3.HI/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10;/h4-7H,8-9H2,1-3H3;1H
InChIKeyMZSSQMBSGRBRDI-UHFFFAOYSA-N
XLogP-1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-hydroxybenzoate
CID 66683808
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
2-(4-butylbenzoyl)oxyethyl-trimethylazanium bromide
CID 166356566
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide
CID 24836782
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
3-methylbut-3-enyl 4-hydroxybenzoate
CID 118490878
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide?
The IUPAC name of 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide (CID 13037290) is 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide?
The canonical SMILES for 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide is C[N+](C)(C)CCOC(=O)c1ccc(O)cc1.[I-].
What is the InChIKey of 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide?
The InChIKey is MZSSQMBSGRBRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.HI/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10;/h4-7H,8-9H2,1-3H3;1H.
What are the key properties of 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide?
2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide has a molecular weight of 351.18 g/mol, XLogP of -1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide is sourced from PubChem (CID 13037290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).