(Q72499533)

English

Pigment Blue 78

chemical compound

Dihydrogen (ethyl)[4-[[4-[ethyl(3-sulphonatobenzyl)amino]phenyl](2-sulphonatophenyl)methylene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium aluminium salt

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Statements

instance of

type of chemical entity

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subclass of

chemical compound

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chemical formula

C₃₇H₃₆N₂O₉S₃

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)

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InChIKey

CTRXDTYTAAKVSM-UHFFFAOYSA-N

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1 reference

matched by identifier from

InChIKey

CTRXDTYTAAKVSM-UHFFFAOYSA-N

3540259

1 reference

matched by identifier from

InChIKey

CTRXDTYTAAKVSM-UHFFFAOYSA-N

SureChEMBL ID

SCHEMBL9106113

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

CTRXDTYTAAKVSM-UHFFFAOYSA-N

DSSTox substance ID

DTXSID8044256

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DTXSID1043758

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matched by identifier from

InChIKey

CTRXDTYTAAKVSM-UHFFFAOYSA-N

EC number

272-939-6

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ECHA Substance Infocard ID

100.066.288

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stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.066.288

retrieved

29 December 2019

title

Dihydrogen (ethyl)[4-[[4-[ethyl(3-sulphonatobenzyl)amino]phenyl](2-sulphonatophenyl)methylene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl)ammonium, aluminium salt (English)

quotation

CAS no.: 68921-42-6 (English)

1 reference

28 December 2019