Direct Blue 1 acid structure

Direct Blue 1 acid

4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid

CAS: 3841-14-3
Molecular Formula C34H28N6O16S4
Molecular Weight 904.9 g/mol
LogP 3.6
Topological Polar Surface Area 411.0 A2
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 22
Rotatable Bonds 11
Exact Mass 904.04443
Heavy Atoms 60
Complexity 1880.0

Chemical Identifiers

CAS Number 3841-14-3
SMILES COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
InChIKey OHMJKMNGYYWCHB-UHFFFAOYSA-N

📖 Product Overview

Direct Blue 1 acid (CAS: 3841-14-3) is a chemical compound with molecular formula C34H28N6O16S4 and molecular weight 904.9 g/mol. Its IUPAC systematic name is 4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid. LogP 3.6 Topological Polar Surface Area 411.0 A2 Hydrogen Bond Donors 8 Hydrogen Bond Acceptors 22 Rotatable Bonds 11 Exact Mass 904.04443 Heavy Atoms 60 Complexity 1880.0 InChI Key: OHMJKMNGYYWCHB-UHFFFAOYSA-N. SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O.

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