3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

C37H31N9O5S — CID 136606721

IUPAC3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2ccccc2)ccc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)cc1C
InChIInChI=1S/C37H31N9O5S/c1-22-17-27(42-46-34-13-9-24-19-36(52(48,49)50)30(38)21-29(24)37(34)47)10-14-31(22)43-41-26-11-15-32(23(2)18-26)44-45-33-16-12-28(20-35(33)51-3)40-39-25-7-5-4-6-8-25/h4-21,47H,38H2,1-3H3,(H,48,49,50)/b40-39+,43-41+,45-44+,46-42+
InChIKeyJECCPJCZHVOBQY-CTFMQLSHSA-N
MW713.78 g/mol
LogP11.66
Rot. Bonds10

About 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid

3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136606721) has the molecular formula C37H31N9O5S and a molecular weight of 713.78 g/mol. Its IUPAC name is 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID136606721
Molecular FormulaC37H31N9O5S
Molecular Weight713.78 g/mol
Exact Mass713.22
IUPAC Name3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2ccccc2)ccc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)cc1C
InChIInChI=1S/C37H31N9O5S/c1-22-17-27(42-46-34-13-9-24-19-36(52(48,49)50)30(38)21-29(24)37(34)47)10-14-31(22)43-41-26-11-15-32(23(2)18-26)44-45-33-16-12-28(20-35(33)51-3)40-39-25-7-5-4-6-8-25/h4-21,47H,38H2,1-3H3,(H,48,49,50)/b40-39+,43-41+,45-44+,46-42+
InChIKeyJECCPJCZHVOBQY-CTFMQLSHSA-N
XLogP11.66
TPSA208.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.78
LogP ≤ 511.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
3-amino-5-hydroxy-6-[[4-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]-7-sulfinonaphthalene-2-sulfonic acid
CID 136981549
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
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
7-[[4-[[4-[[4-[[6-[(3-amino-4-methoxyphenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
CID 137280003
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid
CID 136606702
2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 137279928
8-amino-5-[(3-methyl-4-phenyldiazenylphenyl)diazenyl]naphthalene-1-sulfonic acid;sulfur trioxide
CID 158523650
2-amino-5-[[5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]amino]benzenesulfonic acid
CID 140963076
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
2-[2-[[7-[(4-amino-2-methoxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-4-methyl-5-[(3-sulfophenyl)diazenyl]phenoxy]acetic acid
CID 136618008

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136606721) is 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is COc1cc(/N=N/c2ccccc2)ccc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)c(N)cc4c3O)cc2C)cc1C.
What is the InChIKey of 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is JECCPJCZHVOBQY-CTFMQLSHSA-N. The full InChI is InChI=1S/C37H31N9O5S/c1-22-17-27(42-46-34-13-9-24-19-36(52(48,49)50)30(38)21-29(24)37(34)47)10-14-31(22)43-41-26-11-15-32(23(2)18-26)44-45-33-16-12-28(20-35(33)51-3)40-39-25-7-5-4-6-8-25/h4-21,47H,38H2,1-3H3,(H,48,49,50)/b40-39+,43-41+,45-44+,46-42+.
What are the key properties of 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid?
3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 713.78 g/mol, XLogP of 11.66, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136606721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).