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Substance Name: Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, 3-nitrobenzenesulfonate (1:1)
RN: 124088-59-1
InChIKey: BOFBUPWQQRTHQX-UHFFFAOYSA-N

Classification Codes

  • Skin / Eye Irritant
  • TSCA Flag P (a Commenced PMN (Premanufacture Notice) Substance)

Molecular Formula

  • C27-H50-N.C6-H4-N-O5-S

Molecular Weight

  • 591.872
 
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Names and Synonyms

Synonyms

  • Ammonium, benzyldimethyloctadecyl-, 3-nitrobenzenesulfonate
  • Benzyldimethyloctadecyl ammonium 3-nitrobenzenesulfonate
  • N,N-Dimethyl-N-octadecylbenzenemethanaminium salt with 3-nitrobenzenesulfonic acid (1:1)

Systematic Names

  • Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, 3-nitrobenzenesulfonate (1:1)
  • Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, salt with 3-nitrobenzenesulfonic acid (1:1)

Registry Numbers

CAS Registry Number

  • 124088-59-1

System Generated Number

  • 0124088591

Molecular Formulas

Molecular Formula

  • C27-H50-N.C6-H4-N-O5-S

Molecular Formula Fragments

  • C27-H50-N
  • C6-H4-N-O5-S
  • COMPONENT

Structure Descriptors

InChI

1S/C27H50N.C6H5NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1-4H,(H,10,11,12)/q+1;

InChIKey

BOFBUPWQQRTHQX-UHFFFAOYSA-N

Smiles

c1(ccccc1)C[N+](CCCCCCCCCCCCCCCCCC)(C)C.c1(cc(ccc1)[N+](=O)[O-])S(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 2679mg/kg (2679mg/kg) GASTROINTESTINAL: ALTERATION IN GASTRIC SECRETION

LIVER: CHANGES IN LIVER WEIGHT

BLOOD: HEMORRHAGE
National Technical Information Service. Vol. OTS0570937,
rat LD50 skin > 2gm/kg (2000mg/kg)   National Technical Information Service. Vol. OTS0570937,