sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate

C23H18N5NaO5S — CID 135666524

IUPACsodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
SMILESCOc1cc(/N=N/c2ccccc2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2ccc(N)cc2c1O.[Na+]
InChIInChI=1S/C23H19N5O5S.Na/c1-33-20-13-17(26-25-16-5-3-2-4-6-16)9-10-19(20)27-28-22-21(34(30,31)32)11-14-7-8-15(24)12-18(14)23(22)29;/h2-13,29H,24H2,1H3,(H,30,31,32);/q;+1/p-1/b26-25+,28-27+;
InChIKeyMLMLPDAUPBFSNG-UFVBRFPFSA-M
MW499.48 g/mol
LogP2.88
Rot. Bonds6

About sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate

sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate (PubChem CID 135666524) has the molecular formula C23H18N5NaO5S and a molecular weight of 499.48 g/mol. Its IUPAC name is sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
PubChem CID135666524
Molecular FormulaC23H18N5NaO5S
Molecular Weight499.48 g/mol
Exact Mass499.09
IUPAC Namesodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
SMILESCOc1cc(/N=N/c2ccccc2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2ccc(N)cc2c1O.[Na+]
InChIInChI=1S/C23H19N5O5S.Na/c1-33-20-13-17(26-25-16-5-3-2-4-6-16)9-10-19(20)27-28-22-21(34(30,31)32)11-14-7-8-15(24)12-18(14)23(22)29;/h2-13,29H,24H2,1H3,(H,30,31,32);/q;+1/p-1/b26-25+,28-27+;
InChIKeyMLMLPDAUPBFSNG-UFVBRFPFSA-M
XLogP2.88
TPSA162.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-hydroxy-3-[(4-phenyldiazenyl-2-propoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 135920985
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate
CID 101393672
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
3-amino-5-hydroxy-6-[[4-[[4-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]-3-methylphenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136606721
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
disodium;7-amino-4-hydroxy-3-[[4-[4-[(1-hydroxy-5-sulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2-sulfonate
CID 165363118
disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
CID 165363630
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646692
sodium 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 137099563
trisodium;7-amino-4-hydroxy-3-[[7-sulfonato-4-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565434

Frequently Asked Questions

What is the IUPAC name of sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate?
The IUPAC name of sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate (CID 135666524) is sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate is COc1cc(/N=N/c2ccccc2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2ccc(N)cc2c1O.[Na+].
What is the InChIKey of sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate?
The InChIKey is MLMLPDAUPBFSNG-UFVBRFPFSA-M. The full InChI is InChI=1S/C23H19N5O5S.Na/c1-33-20-13-17(26-25-16-5-3-2-4-6-16)9-10-19(20)27-28-22-21(34(30,31)32)11-14-7-8-15(24)12-18(14)23(22)29;/h2-13,29H,24H2,1H3,(H,30,31,32);/q;+1/p-1/b26-25+,28-27+;.
What are the key properties of sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate?
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate has a molecular weight of 499.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 135666524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).