sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate

C24H19N6NaO5S — CID 135666601

IUPACsodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate
SMILESCC(=O)Nc1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc(/N=N/c4ccccc4)c(O)c3c2N)cc1.[Na+]
InChIInChI=1S/C24H20N6O5S.Na/c1-14(31)26-15-7-9-17(10-8-15)28-30-20-13-21(36(33,34)35)18-11-12-19(24(32)22(18)23(20)25)29-27-16-5-3-2-4-6-16;/h2-13,32H,25H2,1H3,(H,26,31)(H,33,34,35);/q;+1/p-1/b29-27+,30-28+;
InChIKeyJZEMDMQSSTZESF-MANJTEISSA-M
MW526.51 g/mol
LogP2.82
Rot. Bonds6

About sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate

sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate (PubChem CID 135666601) has the molecular formula C24H19N6NaO5S and a molecular weight of 526.51 g/mol. Its IUPAC name is sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate
PubChem CID135666601
Molecular FormulaC24H19N6NaO5S
Molecular Weight526.51 g/mol
Exact Mass526.10
IUPAC Namesodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate
SMILESCC(=O)Nc1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc(/N=N/c4ccccc4)c(O)c3c2N)cc1.[Na+]
InChIInChI=1S/C24H20N6O5S.Na/c1-14(31)26-15-7-9-17(10-8-15)28-30-20-13-21(36(33,34)35)18-11-12-19(24(32)22(18)23(20)25)29-27-16-5-3-2-4-6-16;/h2-13,32H,25H2,1H3,(H,26,31)(H,33,34,35);/q;+1/p-1/b29-27+,30-28+;
InChIKeyJZEMDMQSSTZESF-MANJTEISSA-M
XLogP2.82
TPSA181.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 52.82
H-Bond Donors ≤ 53
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

disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095
2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
CID 137130409
dilithium;6-[[5-acetamido-2-methoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-amino-5-hydroxynaphthalene-1,3-disulfonate
CID 140666096
5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917449
sodium 8-amino-7-phenyldiazenylquinoline-5-sulfonate
CID 23721425
4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135854946
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
tetrasodium;4-amino-6-[[4-[[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]methyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 137262333
4-acetamido-6-[(4-acetamidophenyl)diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 135517467
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate
CID 59012424
6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 135831324

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate?
The IUPAC name of sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate (CID 135666601) is sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate.
What is the SMILES notation for sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate?
The canonical SMILES for sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate is CC(=O)Nc1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc(/N=N/c4ccccc4)c(O)c3c2N)cc1.[Na+].
What is the InChIKey of sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate?
The InChIKey is JZEMDMQSSTZESF-MANJTEISSA-M. The full InChI is InChI=1S/C24H20N6O5S.Na/c1-14(31)26-15-7-9-17(10-8-15)28-30-20-13-21(36(33,34)35)18-11-12-19(24(32)22(18)23(20)25)29-27-16-5-3-2-4-6-16;/h2-13,32H,25H2,1H3,(H,26,31)(H,33,34,35);/q;+1/p-1/b29-27+,30-28+;.
What are the key properties of sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate?
sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate has a molecular weight of 526.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate is sourced from PubChem (CID 135666601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).