2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid

C25H22N4O9S3 — CID 89165069

IUPAC2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1cc(/N=N/c2ccc(C)c3c(S(=O)(=O)O)cccc23)c(C)cc1/N=N/c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C25H22N4O9S3/c1-14-7-9-19(18-5-4-6-24(25(14)18)41(36,37)38)26-27-20-11-16(3)21(12-15(20)2)28-29-22-13-17(39(30,31)32)8-10-23(22)40(33,34)35/h4-13H,1-3H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/b27-26+,29-28+
InChIKeyBXWTTWCQUMBXMM-ZDXBJJIESA-N
MW618.67 g/mol
LogP6.34
Rot. Bonds7

About 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid

2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 89165069) has the molecular formula C25H22N4O9S3 and a molecular weight of 618.67 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
PubChem CID89165069
Molecular FormulaC25H22N4O9S3
Molecular Weight618.67 g/mol
Exact Mass618.05
IUPAC Name2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1cc(/N=N/c2ccc(C)c3c(S(=O)(=O)O)cccc23)c(C)cc1/N=N/c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C25H22N4O9S3/c1-14-7-9-19(18-5-4-6-24(25(14)18)41(36,37)38)26-27-20-11-16(3)21(12-15(20)2)28-29-22-13-17(39(30,31)32)8-10-23(22)40(33,34)35/h4-13H,1-3H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/b27-26+,29-28+
InChIKeyBXWTTWCQUMBXMM-ZDXBJJIESA-N
XLogP6.34
TPSA212.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 122680887
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
8-amino-5-[(3-methyl-4-phenyldiazenylphenyl)diazenyl]naphthalene-1-sulfonic acid;sulfur trioxide
CID 158523650
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842
8-amino-5-[(4-aminonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 148653145
8-amino-5-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid;8-benzyl-5-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]naphthalene-1-sulfonic acid;(4-methylnaphthalen-1-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene;8-methyl-4-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalen-1-amine;bis(8-methyl-5-[(4-phenyldiazenylnaphthalen-1-yl)diazenyl]naphthalene-2-sulfonic acid);decakis(sulfur trioxide)
CID 161242841
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
4-methyl-3-[[4-methyl-7-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]benzenesulfonic acid
CID 58914091
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid (CID 89165069) is 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid is Cc1cc(/N=N/c2ccc(C)c3c(S(=O)(=O)O)cccc23)c(C)cc1/N=N/c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is BXWTTWCQUMBXMM-ZDXBJJIESA-N. The full InChI is InChI=1S/C25H22N4O9S3/c1-14-7-9-19(18-5-4-6-24(25(14)18)41(36,37)38)26-27-20-11-16(3)21(12-15(20)2)28-29-22-13-17(39(30,31)32)8-10-23(22)40(33,34)35/h4-13H,1-3H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/b27-26+,29-28+.
What are the key properties of 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid?
2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 618.67 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-4-[(4-methyl-5-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 89165069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).