Ammonium, (5-hydroxycarvacryl)trimethyl-, chloride, bis(2-chloroethyl)carbamate

HCID 46017

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Basic information

CAS: 63981-84-0
Standard SMILES: Cc1c(OC(=O)N(CCCl)CCCl)cc(C(C)C)cc1[N+](C)(C)C.[Cl-]
InChIKey: CDTHCSNQEWSARI-UHFFFAOYSA-M
Molecular formula: C18H29Cl3N2O2
Average molar mass: 411.8 g/mol
Monoisotopic mass: 410.129461

Names & identifiers

Preferred name: Ammonium, (5-hydroxycarvacryl)trimethyl-, chloride, bis(2-chloroethyl)carbamate
IUPAC: [3-[bis(2-chloroethyl)carbamoyloxy]-2-methyl-5-propan-2-ylphenyl]-trimethylazanium chloride

Names & synonyms

TL-1073Carbamic acid, bis(2-chloroethyl)-, 6-(trimethylammonio)thymyl ester, chloride63981-84-0Ammonium, (5-bis(2-chloroethyl)carbamoyloxy)carvacryltrimethyl-, chlorideAMMONIUM, (5-HYDROXYCARVACRYL)TRIMETHYL-, CHLORIDE, BIS(2-CHLOROETHYL)CARBAMATECarbamic acid, N,N-bis(2-chloroethyl)-, 4-dimethylaminothymyl ester, methochlorideRefChem:318950DTXSID609816493-{[bis(2-chloroethyl)carbamoyl]oxy}-N,N,N,2-tetramethyl-5-(propan-2-yl)anilinium chloride

Database identifiers

CAS: 63981-84-0
PubChem CID: 46017
DTXSID: DTXSID60981649

Properties

Computed structural properties

Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 393

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