8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid

C28H22N8O6S — CID 130311482

IUPAC8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/C4C(=O)NC(=O)NC4=O)c4ccc(S(=O)(=O)O)cc34)cc2C)cc1
InChIInChI=1S/C28H22N8O6S/c1-15-3-5-17(6-4-15)31-33-22-10-7-18(13-16(22)2)32-34-24-12-11-23(20-9-8-19(14-21(20)24)43(40,41)42)35-36-25-26(37)29-28(39)30-27(25)38/h3-14,25H,1-2H3,(H,40,41,42)(H2,29,30,37,38,39)/b33-31+,34-32+,36-35+
InChIKeyKYGZOTHULOUAKW-YLACRTQPSA-N
MW598.60 g/mol
LogP6.35
Rot. Bonds7

About 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid

8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 130311482) has the molecular formula C28H22N8O6S and a molecular weight of 598.60 g/mol. Its IUPAC name is 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID130311482
Molecular FormulaC28H22N8O6S
Molecular Weight598.60 g/mol
Exact Mass598.14
IUPAC Name8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/C4C(=O)NC(=O)NC4=O)c4ccc(S(=O)(=O)O)cc34)cc2C)cc1
InChIInChI=1S/C28H22N8O6S/c1-15-3-5-17(6-4-15)31-33-22-10-7-18(13-16(22)2)32-34-24-12-11-23(20-9-8-19(14-21(20)24)43(40,41)42)35-36-25-26(37)29-28(39)30-27(25)38/h3-14,25H,1-2H3,(H,40,41,42)(H2,29,30,37,38,39)/b33-31+,34-32+,36-35+
InChIKeyKYGZOTHULOUAKW-YLACRTQPSA-N
XLogP6.35
TPSA203.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88888496
CID 170840867
CID 170840867
dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 59248222
CID 170841045
CID 170841045
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 143586591
5-[(2-methoxy-5-methylphenyl)diazenyl]-8-phenyldiazenylnaphthalene-2-sulfonic acid
CID 20569284
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980

Frequently Asked Questions

What is the IUPAC name of 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid (CID 130311482) is 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/C4C(=O)NC(=O)NC4=O)c4ccc(S(=O)(=O)O)cc34)cc2C)cc1.
What is the InChIKey of 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is KYGZOTHULOUAKW-YLACRTQPSA-N. The full InChI is InChI=1S/C28H22N8O6S/c1-15-3-5-17(6-4-15)31-33-22-10-7-18(13-16(22)2)32-34-24-12-11-23(20-9-8-19(14-21(20)24)43(40,41)42)35-36-25-26(37)29-28(39)30-27(25)38/h3-14,25H,1-2H3,(H,40,41,42)(H2,29,30,37,38,39)/b33-31+,34-32+,36-35+.
What are the key properties of 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid?
8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 598.60 g/mol, XLogP of 6.35, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-methyl-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-5-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 130311482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).