3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid

C30H26N4O6S2 — CID 18343815

IUPAC3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(C)cc(S(=O)(=O)O)c4c3)c3cc(C)ccc23)c(C)c1
InChIInChI=1S/C30H26N4O6S2/c1-17-6-8-26(20(4)11-17)32-34-27-9-10-28(23-12-18(2)5-7-22(23)27)33-31-21-15-25-24(30(16-21)42(38,39)40)13-19(3)14-29(25)41(35,36)37/h5-16H,1-4H3,(H,35,36,37)(H,38,39,40)/b33-31+,34-32+
InChIKeyQXDONSIGLFUPPA-FMWAKIAMSA-N
MW602.69 g/mol
LogP8.55
Rot. Bonds6

About 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid

3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid (PubChem CID 18343815) has the molecular formula C30H26N4O6S2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid
PubChem CID18343815
Molecular FormulaC30H26N4O6S2
Molecular Weight602.69 g/mol
Exact Mass602.13
IUPAC Name3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(C)cc(S(=O)(=O)O)c4c3)c3cc(C)ccc23)c(C)c1
InChIInChI=1S/C30H26N4O6S2/c1-17-6-8-26(20(4)11-17)32-34-27-9-10-28(23-12-18(2)5-7-22(23)27)33-31-21-15-25-24(30(16-21)42(38,39)40)13-19(3)14-29(25)41(35,36)37/h5-16H,1-4H3,(H,35,36,37)(H,38,39,40)/b33-31+,34-32+
InChIKeyQXDONSIGLFUPPA-FMWAKIAMSA-N
XLogP8.55
TPSA158.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 58.55
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-[(2,4-dimethylphenyl)diazenyl]-5-methylnaphthalene-1-sulfonic acid
CID 123706103
CID 170840867
CID 170840867
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842
3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
CID 170841045
CID 170841045
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677980
sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
CID 173399214
4-[[2-[(2,4-dimethylphenyl)diazenyl]-4,6-dimethylphenyl]diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid
CID 136863141

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid (CID 18343815) is 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid is Cc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)c4cc(C)cc(S(=O)(=O)O)c4c3)c3cc(C)ccc23)c(C)c1.
What is the InChIKey of 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid?
The InChIKey is QXDONSIGLFUPPA-FMWAKIAMSA-N. The full InChI is InChI=1S/C30H26N4O6S2/c1-17-6-8-26(20(4)11-17)32-34-27-9-10-28(23-12-18(2)5-7-22(23)27)33-31-21-15-25-24(30(16-21)42(38,39)40)13-19(3)14-29(25)41(35,36)37/h5-16H,1-4H3,(H,35,36,37)(H,38,39,40)/b33-31+,34-32+.
What are the key properties of 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid?
3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid has a molecular weight of 602.69 g/mol, XLogP of 8.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dimethylphenyl)diazenyl]-7-methylnaphthalen-1-yl]diazenyl]-7-methylnaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 18343815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).