(4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium

HCID 4022

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Basic information

CAS: 7614-29-1
Standard SMILES: C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIKey: DDKOMKXCUXCQBS-UHFFFAOYSA-O
Molecular formula: C14H18ClN2O2+
Average molar mass: 281.76 g/mol
Monoisotopic mass: 281.1056805

Names & identifiers

Preferred name: (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium
IUPAC: 4-[(3-chlorophenyl)carbamoyloxy]but-2-ynyl-trimethylazanium

Names & synonyms

UNII-JO67EL43YOJO67EL43YO(4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium7614-29-14-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium(4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium ion(4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium cationAmmonium, (4-hydroxy-2-butynyl)trimethyl-, m-chlorocarbanilate (ester)Pyrrolidinium, 1-((3S)-3-cycloh2-butyn-1-aminium, 4-((((3-chlorophenyl)amino)carbonyl)oxy)-N,N,N-trimethyl-DTXSID70226997RefChem:69454DTXCID00149488

Show more names

CHEMBL4055450510-07-14-(((3-Chlorophenyl)carbamoyl)oxy)-N,N,N-trimethylbut-2-yn-1-aminiumCHEMBL743004-{[(3-chlorophenyl)carbamoyl]oxy}-N,N,N-trimethylbut-2-yn-1-aminiumNCGC00015261-01Lopac-C-7041Lopac0_000277

Database identifiers

CAS: 7614-29-1
PubChem CID: 4022
DTXSID: DTXSID70226997
ChEMBL: CHEMBL40554、CHEMBL74300
UNII: JO67EL43YO

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 1
Complexity: 365

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