C.I. Acid Blue 9, aluminum salt (3:2)

HCID 11979396

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基本情報

CAS: 15792-67-3
標準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.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.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.[Al+3].[Al+3]
InChIKey: KQVJZDZLEDQCSD-UHFFFAOYSA-H
分子式: C111H102Al2N6O27S9
平均分子量: 2,294.619 g/mol
単同位体質量: 2,292.39100826

優先名称: C.I. Acid Blue 9, aluminum salt (3:2)
IUPAC: Aluminium 2-{(Z)-(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[(4Z)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate (2/3)

読み込み中…

CAS: 15792-67-3
標準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.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.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.[Al+3].[Al+3]
InChIKey: KQVJZDZLEDQCSD-UHFFFAOYSA-H
分子式: C111H102Al2N6O27S9
平均分子量: 2,294.619 g/mol
単同位体質量: 2,292.39100826

優先名称: C.I. Acid Blue 9, aluminum salt (3:2)
IUPAC: Aluminium 2-{(Z)-(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[(4Z)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate (2/3)

読み込み中…