4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid

C27H27N3O13S4 — CID 136785074

IUPAC4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
SMILESCOc1cc(S(=O)(=O)CCO)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NS(=O)(=O)c3ccc(C)cc3)c2c1O
InChIInChI=1S/C27H27N3O13S4/c1-15-4-6-18(7-5-15)45(35,36)30-21-13-19(46(37,38)39)11-17-12-24(47(40,41)42)26(27(32)25(17)21)29-28-20-10-16(2)23(14-22(20)43-3)44(33,34)9-8-31/h4-7,10-14,30-32H,8-9H2,1-3H3,(H,37,38,39)(H,40,41,42)/b29-28+
InChIKeySCDMWLAMGUPAQQ-ZQHSETAFSA-N
MW729.79 g/mol
LogP3.65
Rot. Bonds11

About 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid

4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid (PubChem CID 136785074) has the molecular formula C27H27N3O13S4 and a molecular weight of 729.79 g/mol. Its IUPAC name is 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
PubChem CID136785074
Molecular FormulaC27H27N3O13S4
Molecular Weight729.79 g/mol
Exact Mass729.04
IUPAC Name4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
SMILESCOc1cc(S(=O)(=O)CCO)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NS(=O)(=O)c3ccc(C)cc3)c2c1O
InChIInChI=1S/C27H27N3O13S4/c1-15-4-6-18(7-5-15)45(35,36)30-21-13-19(46(37,38)39)11-17-12-24(47(40,41)42)26(27(32)25(17)21)29-28-20-10-16(2)23(14-22(20)43-3)44(33,34)9-8-31/h4-7,10-14,30-32H,8-9H2,1-3H3,(H,37,38,39)(H,40,41,42)/b29-28+
InChIKeySCDMWLAMGUPAQQ-ZQHSETAFSA-N
XLogP3.65
TPSA263.46 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.79
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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'}

Analyze 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic 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

disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
CID 102269607
5-acetamido-3-[[5-[2-(diethylamino)ethylsulfonyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730778
4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane
CID 158635020
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
5-amino-3-[[4-[[5-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 170845452
disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[[4-(4-methylphenyl)sulfonylphenyl]diazenyl]naphthalene-2,7-disulfonate
CID 136897509
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136694633
5-acetamido-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid;copper
CID 159320309
disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 137265793
4-hydroxy-5-[3-(2-hydroxyethylsulfonyl)anilino]-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136835097
CID 156592243
CID 156592243
decasodium;5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate;tris(5-acetamido-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate);5-acetamido-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 159562055

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid (CID 136785074) is 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid is COc1cc(S(=O)(=O)CCO)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(NS(=O)(=O)c3ccc(C)cc3)c2c1O.
What is the InChIKey of 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid?
The InChIKey is SCDMWLAMGUPAQQ-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H27N3O13S4/c1-15-4-6-18(7-5-15)45(35,36)30-21-13-19(46(37,38)39)11-17-12-24(47(40,41)42)26(27(32)25(17)21)29-28-20-10-16(2)23(14-22(20)43-3)44(33,34)9-8-31/h4-7,10-14,30-32H,8-9H2,1-3H3,(H,37,38,39)(H,40,41,42)/b29-28+.
What are the key properties of 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid?
4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid has a molecular weight of 729.79 g/mol, XLogP of 3.65, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)-2-methoxy-5-methylphenyl]diazenyl]-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136785074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).