2-amino-3-methyl-5-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
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![2-amino-3-methyl-5-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/b1424193e1284ca880ce10eda76b5c6b.png "2-amino-3-methyl-5-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid")
2-amino-3-methyl-5-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
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CAS No:
87099-13-6
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Formula:
C32H27N3O9S3
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Chemical Name:
2-amino-3-methyl-5-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid
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Synonyms:
Acid Blue 22 free acid;UNII-5ES434GE9P;5ES434GE9P;CHEMBL1092085;NSC 56820;NSC-56820;water blue (acid form);CHEBI:86247;DTXSID70873127;BDBM50316071;ZINC49775513;Q27261929;2-amino-3-methyl-5-((4-(4-sulfophenylamino)phenyl)(4-(4-sulfophenylimino)cyclohexa-2,5-dienylidene)methyl)benzenesulfonic acid;2-Amino-3-methyl-5-([4-(4-sulfoanilino)phenyl]{4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methyl)benzene-1-sulfonic acid;2-amino-3-methyl-5-({4-[(4-sulfophenyl)amino]phenyl}{4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methyl)benzenesulfonic acid;744951-46-0;87099-13-6
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CAS No:
Description
NSC 56820 is an amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is an organosulfonic acid, a ketimine and an amino sulfonic acid. It is a conjugate acid of a NSC 56820(2-).
2-amino-3-methyl-5-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid Basic Attributes
693.8 g/mol
693.09094297 g/mol
5ES434GE9P
DTXSID70873127
Computed Properties
Molecular Weight:693.8
XLogP3:4.4
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:8
Exact Mass:693.09094297
Monoisotopic Mass:693.09094297
Topological Polar Surface Area:239
Heavy Atom Count:47
Complexity:1550
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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