sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate

C32H30N5NaO6S2 — CID 172935262

IUPACsodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate
SMILESCCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(N/N=C3\Cc4ccc(Nc5ccccc5)cc4C=C3S(=O)(=O)[O-])cc2C)cc1.[Na+]
InChIInChI=1S/C32H31N5O6S2.Na/c1-4-44(38,39)27-14-12-25(13-15-27)34-35-28-20-31(43-3)29(16-21(28)2)36-37-30-18-22-10-11-26(33-24-8-6-5-7-9-24)17-23(22)19-32(30)45(40,41)42;/h5-17,19-20,33,36H,4,18H2,1-3H3,(H,40,41,42);/q;+1/p-1/b35-34+,37-30+;
InChIKeyBBUQDDCENZGAKS-BIHAPRSBSA-M
MW667.75 g/mol
LogP3.87
Rot. Bonds10

About sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate

sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate (PubChem CID 172935262) has the molecular formula C32H30N5NaO6S2 and a molecular weight of 667.75 g/mol. Its IUPAC name is sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate
PubChem CID172935262
Molecular FormulaC32H30N5NaO6S2
Molecular Weight667.75 g/mol
Exact Mass667.15
IUPAC Namesodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate
SMILESCCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(N/N=C3\Cc4ccc(Nc5ccccc5)cc4C=C3S(=O)(=O)[O-])cc2C)cc1.[Na+]
InChIInChI=1S/C32H31N5O6S2.Na/c1-4-44(38,39)27-14-12-25(13-15-27)34-35-28-20-31(43-3)29(16-21(28)2)36-37-30-18-22-10-11-26(33-24-8-6-5-7-9-24)17-23(22)19-32(30)45(40,41)42;/h5-17,19-20,33,36H,4,18H2,1-3H3,(H,40,41,42);/q;+1/p-1/b35-34+,37-30+;
InChIKeyBBUQDDCENZGAKS-BIHAPRSBSA-M
XLogP3.87
TPSA161.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

hexasodium;7-anilino-3-[[2,5-dimethoxy-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;tris(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate)
CID 160731884
7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 157424812
trilithium;(3Z)-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]hydrazinylidene]-4-oxo-6-(3-sulfonatoanilino)naphthalene-2-sulfonate
CID 171377169
trisodium;7-anilino-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate;bis(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);methane
CID 159153381
hexasodium;5-acetamido-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-7H-naphthalen-7-ide-2-sulfonate;tris(7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate);7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[(4-methylphenyl)methylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonate;sulfur trioxide
CID 162204196
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
2-[4-[[5-methoxy-2-methyl-4-(3-oxobutanoylamino)phenyl]diazenyl]phenyl]sulfonylethanesulfonic acid
CID 88802714
7-anilino-3-[[2,5-dimethoxy-4-[[4-(methylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137126017
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
tetrasodium;2-[[4-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 90471304
lithium 3-[[4-[[4-(2-hydroxybutoxy)phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonate
CID 23668625

Frequently Asked Questions

What is the IUPAC name of sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate?
The IUPAC name of sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate (CID 172935262) is sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate.
What is the SMILES notation for sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate?
The canonical SMILES for sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate is CCS(=O)(=O)c1ccc(/N=N/c2cc(OC)c(N/N=C3\Cc4ccc(Nc5ccccc5)cc4C=C3S(=O)(=O)[O-])cc2C)cc1.[Na+].
What is the InChIKey of sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate?
The InChIKey is BBUQDDCENZGAKS-BIHAPRSBSA-M. The full InChI is InChI=1S/C32H31N5O6S2.Na/c1-4-44(38,39)27-14-12-25(13-15-27)34-35-28-20-31(43-3)29(16-21(28)2)36-37-30-18-22-10-11-26(33-24-8-6-5-7-9-24)17-23(22)19-32(30)45(40,41)42;/h5-17,19-20,33,36H,4,18H2,1-3H3,(H,40,41,42);/q;+1/p-1/b35-34+,37-30+;.
What are the key properties of sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate?
sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate has a molecular weight of 667.75 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3E)-7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2-methoxy-5-methylphenyl]hydrazinylidene]-4H-naphthalene-2-sulfonate is sourced from PubChem (CID 172935262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).