6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid

C26H19N5O10S3 — CID 135627073

IUPAC6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4ccccc34)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C26H19N5O10S3/c27-20-13-19-14(11-23(20)43(36,37)38)12-24(44(39,40)41)25(26(19)32)31-30-22-10-9-21(17-3-1-2-4-18(17)22)29-28-15-5-7-16(8-6-15)42(33,34)35/h1-13,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)/b29-28+,31-30+
InChIKeyNCOWSYKNMAMAQN-DUJDKOHPSA-N
MW657.66 g/mol
LogP5.85
Rot. Bonds7

About 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid

6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135627073) has the molecular formula C26H19N5O10S3 and a molecular weight of 657.66 g/mol. Its IUPAC name is 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID135627073
Molecular FormulaC26H19N5O10S3
Molecular Weight657.66 g/mol
Exact Mass657.03
IUPAC Name6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4ccccc34)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIInChI=1S/C26H19N5O10S3/c27-20-13-19-14(11-23(20)43(36,37)38)12-24(44(39,40)41)25(26(19)32)31-30-22-10-9-21(17-3-1-2-4-18(17)22)29-28-15-5-7-16(8-6-15)42(33,34)35/h1-13,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)/b29-28+,31-30+
InChIKeyNCOWSYKNMAMAQN-DUJDKOHPSA-N
XLogP5.85
TPSA258.80 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.66
LogP ≤ 55.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646692
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
CID 170845110
CID 170845110
CID 137180855
CID 137180855
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane
CID 170841906
diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136721090
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
6-amino-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136735994
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid (CID 135627073) is 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid is Nc1cc2c(O)c(/N=N/c3ccc(/N=N/c4ccc(S(=O)(=O)O)cc4)c4ccccc34)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O.
What is the InChIKey of 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is NCOWSYKNMAMAQN-DUJDKOHPSA-N. The full InChI is InChI=1S/C26H19N5O10S3/c27-20-13-19-14(11-23(20)43(36,37)38)12-24(44(39,40)41)25(26(19)32)31-30-22-10-9-21(17-3-1-2-4-18(17)22)29-28-15-5-7-16(8-6-15)42(33,34)35/h1-13,32H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)/b29-28+,31-30+.
What are the key properties of 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid?
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 657.66 g/mol, XLogP of 5.85, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135627073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).