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

C42H29N7O13S4 — CID 6328080

IUPAC2-[[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
SMILESO=C1C(S(=O)(=O)O)=Cc2cc(Nc3ccccc3)ccc2/C1=N/Nc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc23)c2ccccc12
InChIInChI=1S/C42H29N7O13S4/c50-42-40(66(60,61)62)21-24-20-26(43-25-6-2-1-3-7-25)10-13-29(24)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59/h1-23,43,47H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b46-44+,48-45+,49-41-
InChIKeyPIOWAHASTGQEJB-PXANPTBYSA-N
MW968.00 g/mol
LogP8.94
Rot. Bonds12

About 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

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 (PubChem CID 6328080) has the molecular formula C42H29N7O13S4 and a molecular weight of 968.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID6328080
Molecular FormulaC42H29N7O13S4
Molecular Weight968.00 g/mol
Exact Mass967.07
IUPAC Name2-[[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
SMILESO=C1C(S(=O)(=O)O)=Cc2cc(Nc3ccccc3)ccc2/C1=N/Nc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc23)c2ccccc12
InChIInChI=1S/C42H29N7O13S4/c50-42-40(66(60,61)62)21-24-20-26(43-25-6-2-1-3-7-25)10-13-29(24)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59/h1-23,43,47H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b46-44+,48-45+,49-41-
InChIKeyPIOWAHASTGQEJB-PXANPTBYSA-N
XLogP8.94
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 ≤ 58.94
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

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
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
4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 6787698
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
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-[(2-methoxyphenyl)hydrazinylidene]-4-oxo-7-[[(6E)-5-oxo-7-sulfo-6-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonic acid
CID 20844399
trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 11971349
(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
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
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
tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 17263
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(S(=O)(=O)O)=Cc2cc(Nc3ccccc3)ccc2/C1=N/Nc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3S(=O)(=O)O)c3ccc(S(=O)(=O)O)cc23)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is PIOWAHASTGQEJB-PXANPTBYSA-N. The full InChI is InChI=1S/C42H29N7O13S4/c50-42-40(66(60,61)62)21-24-20-26(43-25-6-2-1-3-7-25)10-13-29(24)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59/h1-23,43,47H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b46-44+,48-45+,49-41-.
What are the key properties of 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?
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 has a molecular weight of 968.00 g/mol, XLogP of 8.94, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6328080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).