Ammonium, (5-hydroxycarvacryl)trimethyl-, iodide, N-(2-chloroethyl)-N-ethylcarbamate

HCID 44924

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Basic information

CAS: 63884-34-4
Standard SMILES: CCN(CCCl)C(=O)Oc1cc(C(C)C)cc([N+](C)(C)C)c1C.[I-]
InChIKey: HTFCFPDDUWDBNU-UHFFFAOYSA-M
Molecular formula: C18H30ClIN2O2
Average molar mass: 468.8 g/mol
Monoisotopic mass: 468.10405

Names & identifiers

Preferred name: Ammonium, (5-hydroxycarvacryl)trimethyl-, iodide, N-(2-chloroethyl)-N-ethylcarbamate
IUPAC: [3-[2-chloroethyl(ethyl)carbamoyl]oxy-2-methyl-5-propan-2-ylphenyl]-trimethylazanium iodide

Names & synonyms

TL-969(5-Hydroxycarvacryl)trimethylammonium iodide, (2-chloroethyl)ethylcarbamate63884-34-4Ammonium, (5-(N-(2-chloroethyl)-N-ethyl)carbamoyloxy)carvacryltrimethyl-, iodideAmmonium, (5-hydroxycarvacryl)trimethyl-, iodide, N-(2-chloroethyl)-N-ethylcarbamateCarbamic acid, N-(2-chloroethyl)-N-ethyl-, 4-dimethylaminothymyl ester, methiodideCarbamic acid, N-(2-chloroethyl)-N-ethyl-, 6-(trimethylammonio)thymyl ester, iodideRefChem:318954DTXSID509806813-{[(2-Chloroethyl)(ethyl)carbamoyl]oxy}-N,N,N,2-tetramethyl-5-(propan-2-yl)anilinium iodide

Database identifiers

CAS: 63884-34-4
PubChem CID: 44924
DTXSID: DTXSID50980681

Properties

Computed structural properties

Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 24
Formal charge: 0
Complexity: 382

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