7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid

C18H16N4O6S2 — CID 89321172

IUPAC7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESC/N=N/c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)c1
InChIInChI=1S/C18H16N4O6S2/c1-11-7-13(20-19-2)5-6-17(11)22-21-14-4-3-12-8-15(29(23,24)25)10-18(16(12)9-14)30(26,27)28/h3-10H,1-2H3,(H,23,24,25)(H,26,27,28)/b20-19+,22-21+
InChIKeyZSIVFYDJYRSEDL-DKHHWMATSA-N
MW448.48 g/mol
LogP4.77
Rot. Bonds5

About 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 89321172) has the molecular formula C18H16N4O6S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
PubChem CID89321172
Molecular FormulaC18H16N4O6S2
Molecular Weight448.48 g/mol
Exact Mass448.05
IUPAC Name7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESC/N=N/c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)c1
InChIInChI=1S/C18H16N4O6S2/c1-11-7-13(20-19-2)5-6-17(11)22-21-14-4-3-12-8-15(29(23,24)25)10-18(16(12)9-14)30(26,27)28/h3-10H,1-2H3,(H,23,24,25)(H,26,27,28)/b20-19+,22-21+
InChIKeyZSIVFYDJYRSEDL-DKHHWMATSA-N
XLogP4.77
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
CID 23668789
CID 170845603
CID 170845603
CID 170840867
CID 170840867
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
7-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280027
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 102240210
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136866266
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
7-[[4-[(4-aminobenzoyl)amino]-5-[2-[2-[2-[2-[(4-aminobenzoyl)amino]-5-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-methylphenoxy]ethoxy]ethoxy]ethoxy]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89274719

Frequently Asked Questions

What is the IUPAC name of 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The IUPAC name of 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 89321172) is 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid is C/N=N/c1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)c1.
What is the InChIKey of 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The InChIKey is ZSIVFYDJYRSEDL-DKHHWMATSA-N. The full InChI is InChI=1S/C18H16N4O6S2/c1-11-7-13(20-19-2)5-6-17(11)22-21-14-4-3-12-8-15(29(23,24)25)10-18(16(12)9-14)30(26,27)28/h3-10H,1-2H3,(H,23,24,25)(H,26,27,28)/b20-19+,22-21+.
What are the key properties of 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid?
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 448.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 89321172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).