sepantronium bromide (Q27268284)

781661-94-7 (English)

14 October 2016

chemical formula

C₂₀H₁₉BrN₄O₃

1 reference

781661-94-7 (English)

14 October 2016

canonical SMILES

CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4.[Br-]

1 reference

781661-94-7 (English)

InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1

14 October 2016

Identifiers

InChI

1 reference

781661-94-7 (English)

14 October 2016

2 references

781661-94-7 (English)

Global Substance Registration System

14 October 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

781661-94-7

2 references

stated in

UNII

7H5Q4J1CM5

sepantronium bromide (English)

14 October 2016

https://commonchemistry.cas.org/detail?cas_rn=781661-94-7

10 April 2021

1 reference

Sepantronium bromide (English)

14 October 2016

2 references

781661-94-7 (English)

14 October 2016

ChEBI ID

139608

mapping relation type

exact match

2 references

stated in

ChEBI release 2019-10-02

International Chemical Identifier

InChI

InChI=1S/C20H19N4O3.BrH/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25;/h3-8,11H,9-10,12H2,1-2H3;1H/q+1;/p-1

1 reference

SEPANTRONIUM BROMIDE (English)

14 October 2016

2 references

inferred from InChIKey

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

1 reference

2 references

DSSTOX compound identifier

0 references

2 references

Global Substance Registration System

UNII

7H5Q4J1CM5

sepantronium bromide (English)

14 October 2016