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

C42H29N7O13S4 — CID 74083475

IUPAC7-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
SMILESO=C1C(=NNc2ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)O)c4)c4cc(S(=O)(=O)O)ccc34)c3ccc(S(=O)(=O)O)cc23)C(S(=O)(=O)O)=Cc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C42H29N7O13S4/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-39-18-16-37(33-14-11-30(23-35(33)39)65(57,58)59)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53/h1-23,43,48H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b45-44+,47-46+,49-41?
InChIKeyBNJIZFYGIJNRJM-RGQFATDESA-N
MW968.00 g/mol
LogP9.20
Rot. Bonds12

About 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

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 (PubChem CID 74083475) has the molecular formula C42H29N7O13S4 and a molecular weight of 968.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID74083475
Molecular FormulaC42H29N7O13S4
Molecular Weight968.00 g/mol
Exact Mass967.07
IUPAC Name7-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
SMILESO=C1C(=NNc2ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)O)c4)c4cc(S(=O)(=O)O)ccc34)c3ccc(S(=O)(=O)O)cc23)C(S(=O)(=O)O)=Cc2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C42H29N7O13S4/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-39-18-16-37(33-14-11-30(23-35(33)39)65(57,58)59)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53/h1-23,43,48H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b45-44+,47-46+,49-41?
InChIKeyBNJIZFYGIJNRJM-RGQFATDESA-N
XLogP9.20
TPSA320.41 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500968.00
LogP ≤ 59.20
H-Bond Donors ≤ 56
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 6787698
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
trisodium;6-amino-4-oxo-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
CID 73157491
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
(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid
CID 54601412
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
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
3-[[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-6-[(2,4-diaminophenyl)diazenyl]-4-oxonaphthalene-2-sulfonic acid
CID 6811642
(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 20845102
3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid
CID 6912963
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 140963073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=NNc2ccc(/N=N/c3ccc(/N=N/c4cccc(S(=O)(=O)O)c4)c4cc(S(=O)(=O)O)ccc34)c3ccc(S(=O)(=O)O)cc23)C(S(=O)(=O)O)=Cc2cc(Nc3ccccc3)ccc21.
What is the InChIKey of 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?
The InChIKey is BNJIZFYGIJNRJM-RGQFATDESA-N. The full InChI is InChI=1S/C42H29N7O13S4/c50-42-31-12-9-26(43-25-5-2-1-3-6-25)19-24(31)20-40(66(60,61)62)41(42)49-48-39-18-16-37(33-14-11-30(23-35(33)39)65(57,58)59)47-46-36-15-17-38(34-22-29(64(54,55)56)10-13-32(34)36)45-44-27-7-4-8-28(21-27)63(51,52)53/h1-23,43,48H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b45-44+,47-46+,49-41?.
What are the key properties of 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?
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 has a molecular weight of 968.00 g/mol, XLogP of 9.20, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74083475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).