trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid

C34H27N9Na3O11S3+3 — CID 91808909

IUPACtrisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid
SMILESCC(=O)Nc1ccc(/N=N/c2ccc(N/N=C3/C(=O)c4cc(/N=N/c5cc(S(=O)(=O)O)c(N)cc5N)ccc4C=C3S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc23)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C34H27N9O11S3.3Na/c1-17(44)37-19-4-6-20(7-5-19)38-40-29-11-10-28(23-9-8-22(14-25(23)29)55(46,47)48)41-43-33-32(57(52,53)54)12-18-2-3-21(13-24(18)34(33)45)39-42-30-16-31(56(49,50)51)27(36)15-26(30)35;;;/h2-16,41H,35-36H2,1H3,(H,37,44)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/b40-38+,42-39+,43-33+;;;
InChIKeyJPZUNKUTHGWVQD-FXCLUECASA-N
MW902.81 g/mol
LogP-2.81
Rot. Bonds10

About trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid

trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid (PubChem CID 91808909) has the molecular formula C34H27N9Na3O11S3+3 and a molecular weight of 902.81 g/mol. Its IUPAC name is trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid.

Molecular Properties

Compound Nametrisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid
PubChem CID91808909
Molecular FormulaC34H27N9Na3O11S3+3
Molecular Weight902.81 g/mol
Exact Mass902.07
IUPAC Nametrisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid
SMILESCC(=O)Nc1ccc(/N=N/c2ccc(N/N=C3/C(=O)c4cc(/N=N/c5cc(S(=O)(=O)O)c(N)cc5N)ccc4C=C3S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc23)cc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C34H27N9O11S3.3Na/c1-17(44)37-19-4-6-20(7-5-19)38-40-29-11-10-28(23-9-8-22(14-25(23)29)55(46,47)48)41-43-33-32(57(52,53)54)12-18-2-3-21(13-24(18)34(33)45)39-42-30-16-31(56(49,50)51)27(36)15-26(30)35;;;/h2-16,41H,35-36H2,1H3,(H,37,44)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/b40-38+,42-39+,43-33+;;;
InChIKeyJPZUNKUTHGWVQD-FXCLUECASA-N
XLogP-2.81
TPSA335.15 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.81
LogP ≤ 5-2.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-6-[(2,4-diaminophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid
CID 6811642
(3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]-3-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
CID 122542894
disodium;3-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-6-[(2,4-diaminophenyl)diazenyl]-4-oxonaphthalene-2-sulfonate
CID 53428413
trisodium;(3E)-6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-7-sulfonatonaphthalen-1-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
CID 6454786
7-anilino-4-oxo-3-[[7-sulfo-4-[[6-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonic acid
CID 74083475
(3E)-6-acetamido-4-oxo-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 5479856
trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
CID 73157491
disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095
2-[[4-[[4-[(2Z)-2-(6-anilino-2-oxo-3-sulfonaphthalen-1-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 6328080
trisodium;(3E)-6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[(2E)-2-[7-[(2,4-diaminophenyl)diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]-2-sulfonatoanilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
CID 5360195
(6E)-4-amino-3-[[4-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 5464755
tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
CID 57355016

Frequently Asked Questions

What is the IUPAC name of trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid?
The IUPAC name of trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid (CID 91808909) is trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid.
What is the SMILES notation for trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid?
The canonical SMILES for trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid is CC(=O)Nc1ccc(/N=N/c2ccc(N/N=C3/C(=O)c4cc(/N=N/c5cc(S(=O)(=O)O)c(N)cc5N)ccc4C=C3S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc23)cc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid?
The InChIKey is JPZUNKUTHGWVQD-FXCLUECASA-N. The full InChI is InChI=1S/C34H27N9O11S3.3Na/c1-17(44)37-19-4-6-20(7-5-19)38-40-29-11-10-28(23-9-8-22(14-25(23)29)55(46,47)48)41-43-33-32(57(52,53)54)12-18-2-3-21(13-24(18)34(33)45)39-42-30-16-31(56(49,50)51)27(36)15-26(30)35;;;/h2-16,41H,35-36H2,1H3,(H,37,44)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/b40-38+,42-39+,43-33+;;;.
What are the key properties of trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid?
trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid has a molecular weight of 902.81 g/mol, XLogP of -2.81, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(3Z)-3-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]hydrazinylidene]-6-[(2,4-diamino-5-sulfophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 91808909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).