4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid

C12H13N3O7S2 — CID 136621094

IUPAC4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid
SMILESC/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc(C)c(N)c2c1O
InChIInChI=1S/C12H13N3O7S2/c1-5-3-7(23(17,18)19)6-4-8(24(20,21)22)11(15-14-2)12(16)9(6)10(5)13/h3-4,16H,13H2,1-2H3,(H,17,18,19)(H,20,21,22)/b15-14+
InChIKeyODOQZXWTGMXCBO-CCEZHUSRSA-N
MW375.38 g/mol
LogP1.64
Rot. Bonds3

About 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid

4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid (PubChem CID 136621094) has the molecular formula C12H13N3O7S2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid
PubChem CID136621094
Molecular FormulaC12H13N3O7S2
Molecular Weight375.38 g/mol
Exact Mass375.02
IUPAC Name4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid
SMILESC/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc(C)c(N)c2c1O
InChIInChI=1S/C12H13N3O7S2/c1-5-3-7(23(17,18)19)6-4-8(24(20,21)22)11(15-14-2)12(16)9(6)10(5)13/h3-4,16H,13H2,1-2H3,(H,17,18,19)(H,20,21,22)/b15-14+
InChIKeyODOQZXWTGMXCBO-CCEZHUSRSA-N
XLogP1.64
TPSA179.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135854946
5-amino-4-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-2,7-disulfonic acid
CID 135985597
5-amino-3-diazenyl-4-hydroxy-7-methyl-6-(methyldiazenyl)naphthalene-2-sulfonic acid
CID 135987201
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-amino-5-hydroxy-6-(naphthalen-1-yldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 136688709
4-amino-2,3,5-trimethylbenzenesulfonic acid
CID 23146132
4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136621098
5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136621109
5-acetamido-3-[[2,5-dimethyl-4-(methyldiazenyl)phenyl]diazenyl]-4-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 158289425
4-amino-3-[(5-amino-4-methyl-2-sulfophenyl)diazenyl]-5-hydroxy-6-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135977968
4,5-dihydroxy-3,6-dimethyl-7-sulfanylnaphthalene-1-sulfonic acid
CID 163759668
4-[(8-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl)diazenyl]benzenediazonium
CID 136707775

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid (CID 136621094) is 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid is C/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)cc(C)c(N)c2c1O.
What is the InChIKey of 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid?
The InChIKey is ODOQZXWTGMXCBO-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H13N3O7S2/c1-5-3-7(23(17,18)19)6-4-8(24(20,21)22)11(15-14-2)12(16)9(6)10(5)13/h3-4,16H,13H2,1-2H3,(H,17,18,19)(H,20,21,22)/b15-14+.
What are the key properties of 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid?
4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid has a molecular weight of 375.38 g/mol, XLogP of 1.64, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-3-methyl-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 136621094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).