sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate

C29H22N9NaO8S — CID 170846206

IUPACsodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate
SMILESCC1=NNC(=O)C1/N=N/c1ccc(NC(=O)c2ccc(/N=N/c3cc(/N=N/c4cc(S(=O)(=O)O)ccc4O)c([O-])cc3O)cc2)cc1.[Na+]
InChIInChI=1S/C29H23N9O8S.Na/c1-15-27(29(43)38-31-15)37-33-19-8-6-17(7-9-19)30-28(42)16-2-4-18(5-3-16)32-34-22-13-23(26(41)14-25(22)40)36-35-21-12-20(47(44,45)46)10-11-24(21)39;/h2-14,27,39-41H,1H3,(H,30,42)(H,38,43)(H,44,45,46);/q;+1/p-1/b34-32+,36-35+,37-33+;
InChIKeyMZAKYBFUIJWZPG-MANGQQFLSA-M
MW679.61 g/mol
LogP2.46
Rot. Bonds9

About sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate

sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate (PubChem CID 170846206) has the molecular formula C29H22N9NaO8S and a molecular weight of 679.61 g/mol. Its IUPAC name is sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate.

Molecular Properties

Compound Namesodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate
PubChem CID170846206
Molecular FormulaC29H22N9NaO8S
Molecular Weight679.61 g/mol
Exact Mass679.12
IUPAC Namesodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate
SMILESCC1=NNC(=O)C1/N=N/c1ccc(NC(=O)c2ccc(/N=N/c3cc(/N=N/c4cc(S(=O)(=O)O)ccc4O)c([O-])cc3O)cc2)cc1.[Na+]
InChIInChI=1S/C29H23N9O8S.Na/c1-15-27(29(43)38-31-15)37-33-19-8-6-17(7-9-19)30-28(42)16-2-4-18(5-3-16)32-34-22-13-23(26(41)14-25(22)40)36-35-21-12-20(47(44,45)46)10-11-24(21)39;/h2-14,27,39-41H,1H3,(H,30,42)(H,38,43)(H,44,45,46);/q;+1/p-1/b34-32+,36-35+,37-33+;
InChIKeyMZAKYBFUIJWZPG-MANGQQFLSA-M
XLogP2.46
TPSA262.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.61
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate 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;2-[[3-hydroxy-7-[[4-[[4-[[6-hydroxy-7-[(5-methylsulfonyl-2-oxidophenyl)diazenyl]-8-sulfonaphthalen-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]-1-sulfonaphthalen-2-yl]diazenyl]-4-methylsulfonylphenolate
CID 170840251
4-[4-[[4-[[4-hydroxy-3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylamino]phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 165339966
8-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-5-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 143586591
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
CID 170845739
CID 170845739
4-[[4-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586527
sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
CID 136917485
3-[[4-[[4-[(4-hydroxy-2-methylphenyl)diazenyl]benzoyl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 143586510
CID 170841045
CID 170841045
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
sodium 2-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-6-chloro-4-sulfophenolate
CID 102060522
4-[[2-hydroxy-5-[10,15,20-tris[4-hydroxy-3-[(4-sulfophenyl)diazenyl]phenyl]-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]diazenyl]benzenesulfonic acid
CID 25199406

Frequently Asked Questions

What is the IUPAC name of sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate?
The IUPAC name of sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate (CID 170846206) is sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate.
What is the SMILES notation for sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate?
The canonical SMILES for sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate is CC1=NNC(=O)C1/N=N/c1ccc(NC(=O)c2ccc(/N=N/c3cc(/N=N/c4cc(S(=O)(=O)O)ccc4O)c([O-])cc3O)cc2)cc1.[Na+].
What is the InChIKey of sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate?
The InChIKey is MZAKYBFUIJWZPG-MANGQQFLSA-M. The full InChI is InChI=1S/C29H23N9O8S.Na/c1-15-27(29(43)38-31-15)37-33-19-8-6-17(7-9-19)30-28(42)16-2-4-18(5-3-16)32-34-22-13-23(26(41)14-25(22)40)36-35-21-12-20(47(44,45)46)10-11-24(21)39;/h2-14,27,39-41H,1H3,(H,30,42)(H,38,43)(H,44,45,46);/q;+1/p-1/b34-32+,36-35+,37-33+;.
What are the key properties of sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate?
sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate has a molecular weight of 679.61 g/mol, XLogP of 2.46, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-hydroxy-2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4-[[4-[[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]phenolate is sourced from PubChem (CID 170846206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).