Ammonium, (3-hydroxyphenyl)trimethyl-, bromide, m-toluate (ester)

HCID 44911

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Basic information

CAS: 63870-00-8
Standard SMILES: Cc1cccc(C(=O)Oc2cccc([N+](C)(C)C)c2)c1.[Br-]
InChIKey: NSHIECYVKDXKIR-UHFFFAOYSA-M
Molecular formula: C17H20BrNO2
Average molar mass: 350.2 g/mol
Monoisotopic mass: 349.06774

Names & identifiers

Preferred name: Ammonium, (3-hydroxyphenyl)trimethyl-, bromide, m-toluate (ester)
IUPAC: trimethyl-[3-(3-methylbenzoyl)oxyphenyl]azanium bromide

Names & synonyms

3-(m-Toluoyloxy)phenyltrimethylammonium bromideRo 2-278363870-00-8Ammonium, 3-(m-toluoyloxy)phenyltrimethyl-, bromideAMMONIUM, (3-HYDROXYPHENYL)TRIMETHYL-, BROMIDE, m-TOLUATE (ester)RefChem:318879DTXSID70980643N,N,N-trimethyl-3-[(3-methylbenzoyl)oxy]anilinium bromide

Database identifiers

CAS: 63870-00-8
PubChem CID: 44911
DTXSID: DTXSID70980643

Properties

Computed structural properties

Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 334

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