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15351-05-0 structure

Iupac Name:4-(1-methylazepan-1-ium-1-yl)-2,2-diphenylbutanamide iodide
CAS No.:15351-05-0
Molecular Weight:478.40951
Molecular Formula:C12H10CLN3O2S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C23H30N2O.HI/c1-25(17-10-2-3-11-18-25)19-16-23(22(24)26,20-12-6-4-7-13-20)21-14-8-5-9-15-21;/h4-9,12-15H,2-3,10-11,16-19H2,1H3,(H-,24,26);1H
Canonical Smiles
C[N+]1(CCCCCC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N.[I-]
Properties
Boiling Point
°Cat760mmHg
Stability
Stable. Incompatible with fluorine and other strong oxidizing agents.
Safety and Handling
Safety Statements
A poison by intraperitoneal, intravenous, intramuscular, and subcutaneous routes. Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of I− and NOx. See also IODIDES.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:478.40951g/mol
  • Molecular Formula:C12H10CLN3O2S
  • Exact Mass:478.148107
  • Monoisotopic Mass:478.148107
  • Complexity:423
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:43.1
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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