Ammonium, ((4-hydroxy-2-pentyl)phenyl)trimethyl-, iodide, methylcarbamate

HCID 46622

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Basic information

CAS: 64046-40-8
Standard SMILES: CCCCCc1cc(OC(=O)NC)ccc1[N+](C)(C)C.[I-]
InChIKey: XZKLJVONWKYWFM-UHFFFAOYSA-N
Molecular formula: C16H27IN2O2
Average molar mass: 406.3 g/mol
Monoisotopic mass: 406.11173

Names & identifiers

Preferred name: Ammonium, ((4-hydroxy-2-pentyl)phenyl)trimethyl-, iodide, methylcarbamate
IUPAC: trimethyl-[4-(methylcarbamoyloxy)-2-pentylphenyl]azanium iodide

Names & synonyms

TL-1476Ammonium, ((4-methylcarbamoyloxy-2-pentyl)phenyl)trimethyl-, iodideCarbamic acid, methyl-, (3-pentyl-4-trimethylammonio)phenyl ester, iodideCarbamic acid, N-methyl-, 3-amyl-4-dimethylaminophenyl ester, methiodideAMMONIUM, ((4-HYDROXY-2-PENTYL)PHENYL)TRIMETHYL-, IODIDE, METHYLCARBAMATE64046-40-8RefChem:318649

Database identifiers

CAS: 64046-40-8
PubChem CID: 46622

Properties

Computed structural properties

Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 21
Formal charge: 0
Complexity: 299

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