trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate

C18H15N3Na3O12S4- — CID 59012424

IUPACtrisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate
SMILESO=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c2N)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H16N3O8S3.3Na.H2O4S/c1-2-30(22,23)12-5-3-11(4-6-12)20-21-16-10-17(32(27,28)29)14-8-7-13(31(24,25)26)9-15(14)18(16)19;;;;1-5(2,3)4/h3-10H,1-2,19H2,(H,24,25,26)(H,27,28,29);;;;(H2,1,2,3,4)/q-1;3*+1;/p-3/b21-20+;;;;
InChIKeyHABGWFBKKCLMQH-MKMLRUMESA-K
MW662.57 g/mol
LogP-7.73
Rot. Bonds6

About trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate

trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate (PubChem CID 59012424) has the molecular formula C18H15N3Na3O12S4- and a molecular weight of 662.57 g/mol. Its IUPAC name is trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate.

Molecular Properties

Compound Nametrisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate
PubChem CID59012424
Molecular FormulaC18H15N3Na3O12S4-
Molecular Weight662.57 g/mol
Exact Mass661.92
IUPAC Nametrisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate
SMILESO=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c2N)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C18H16N3O8S3.3Na.H2O4S/c1-2-30(22,23)12-5-3-11(4-6-12)20-21-16-10-17(32(27,28)29)14-8-7-13(31(24,25)26)9-15(14)18(16)19;;;;1-5(2,3)4/h3-10H,1-2,19H2,(H,24,25,26)(H,27,28,29);;;;(H2,1,2,3,4)/q-1;3*+1;/p-3/b21-20+;;;;
InChIKeyHABGWFBKKCLMQH-MKMLRUMESA-K
XLogP-7.73
TPSA276.71 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.57
LogP ≤ 5-7.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-2-sulfonate;hydrogen sulfate
CID 59012407
disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonate;hydrogen sulfate
CID 59012388
CID 160928997
CID 160928997
6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 135831324
tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate
CID 172537042
sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate
CID 135666601
4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-1-sulfonate
CID 139208471
4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 2750502
disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095
sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 135488966
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104

Frequently Asked Questions

What is the IUPAC name of trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate?
The IUPAC name of trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate (CID 59012424) is trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate.
What is the SMILES notation for trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate?
The canonical SMILES for trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate is O=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3c2N)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate?
The InChIKey is HABGWFBKKCLMQH-MKMLRUMESA-K. The full InChI is InChI=1S/C18H16N3O8S3.3Na.H2O4S/c1-2-30(22,23)12-5-3-11(4-6-12)20-21-16-10-17(32(27,28)29)14-8-7-13(31(24,25)26)9-15(14)18(16)19;;;;1-5(2,3)4/h3-10H,1-2,19H2,(H,24,25,26)(H,27,28,29);;;;(H2,1,2,3,4)/q-1;3*+1;/p-3/b21-20+;;;;.
What are the key properties of trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate?
trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate has a molecular weight of 662.57 g/mol, XLogP of -7.73, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-amino-3-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1,6-disulfonate;hydrogen sulfate is sourced from PubChem (CID 59012424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).