disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate

C18H16N3Na2O9S3- — CID 59012407

IUPACdisodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate
SMILESO=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])ccc23)cc1.[Na+].[Na+]
InChIInChI=1S/C18H16N3O5S2.2Na.H2O4S/c1-2-27(22,23)14-6-4-13(5-7-14)20-21-18-16-9-8-15(28(24,25)26)11-12(16)3-10-17(18)19;;;1-5(2,3)4/h3-11H,1-2,19H2,(H,24,25,26);;;(H2,1,2,3,4)/q-1;2*+1;/p-2/b21-20+;;;
InChIKeyYWVNSGSGPNQDNH-BFUOAJNWSA-L
MW560.52 g/mol
LogP-3.64
Rot. Bonds5

About disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate

disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate (PubChem CID 59012407) has the molecular formula C18H16N3Na2O9S3- and a molecular weight of 560.52 g/mol. Its IUPAC name is disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate.

Molecular Properties

Compound Namedisodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate
PubChem CID59012407
Molecular FormulaC18H16N3Na2O9S3-
Molecular Weight560.52 g/mol
Exact Mass559.98
IUPAC Namedisodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate
SMILESO=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])ccc23)cc1.[Na+].[Na+]
InChIInChI=1S/C18H16N3O5S2.2Na.H2O4S/c1-2-27(22,23)14-6-4-13(5-7-14)20-21-18-16-9-8-15(28(24,25)26)11-12(16)3-10-17(18)19;;;1-5(2,3)4/h3-11H,1-2,19H2,(H,24,25,26);;;(H2,1,2,3,4)/q-1;2*+1;/p-2/b21-20+;;;
InChIKeyYWVNSGSGPNQDNH-BFUOAJNWSA-L
XLogP-3.64
TPSA219.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 5-3.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonate;hydrogen sulfate
CID 59012388
trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate
CID 59012424
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
disodium;6-amino-5-[[4-(2-phenylethenyl)-3-sulfonatophenyl]diazenyl]naphthalene-2-sulfonate
CID 57354773
6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 59012389
sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
CID 135482636
tetrasodium;5-oxido-6-[[4-[2-[2-[4-[(1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]phenyl]sulfonylethyldisulfanyl]ethylsulfonyl]phenyl]diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101006971
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate
CID 172537042
disodium;6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(4-ethylsulfonylphenyl)diazenyl]-3-oxidoperoxysulfanylnaphthalen-1-ol;hydrogen sulfate
CID 135992758

Frequently Asked Questions

What is the IUPAC name of disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate?
The IUPAC name of disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate (CID 59012407) is disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate.
What is the SMILES notation for disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate?
The canonical SMILES for disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate is O=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])ccc23)cc1.[Na+].[Na+].
What is the InChIKey of disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate?
The InChIKey is YWVNSGSGPNQDNH-BFUOAJNWSA-L. The full InChI is InChI=1S/C18H16N3O5S2.2Na.H2O4S/c1-2-27(22,23)14-6-4-13(5-7-14)20-21-18-16-9-8-15(28(24,25)26)11-12(16)3-10-17(18)19;;;1-5(2,3)4/h3-11H,1-2,19H2,(H,24,25,26);;;(H2,1,2,3,4)/q-1;2*+1;/p-2/b21-20+;;;.
What are the key properties of disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate?
disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate has a molecular weight of 560.52 g/mol, XLogP of -3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate is sourced from PubChem (CID 59012407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).