3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid

C40H31N5O13S3 — CID 57356879

IUPAC3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid
SMILESCOc1cc(-c2ccc(NN=C3C(=O)c4ccc(Nc5ccccc5)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1NN=C1C=C(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2C1=O
InChIInChI=1S/C40H31N5O13S3/c1-57-32-18-22(11-15-29(32)42-44-31-21-35(60(51,52)53)28-9-6-10-34(59(48,49)50)37(28)40(31)47)23-12-16-30(33(19-23)58-2)43-45-38-36(61(54,55)56)20-24-17-26(13-14-27(24)39(38)46)41-25-7-4-3-5-8-25/h3-21,41-43H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyUOZQOYBJJXINJV-UHFFFAOYSA-N
MW885.91 g/mol
LogP6.15
Rot. Bonds12

About 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid

3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid (PubChem CID 57356879) has the molecular formula C40H31N5O13S3 and a molecular weight of 885.91 g/mol. Its IUPAC name is 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid
PubChem CID57356879
Molecular FormulaC40H31N5O13S3
Molecular Weight885.91 g/mol
Exact Mass885.11
IUPAC Name3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid
SMILESCOc1cc(-c2ccc(NN=C3C(=O)c4ccc(Nc5ccccc5)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1NN=C1C=C(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2C1=O
InChIInChI=1S/C40H31N5O13S3/c1-57-32-18-22(11-15-29(32)42-44-31-21-35(60(51,52)53)28-9-6-10-34(59(48,49)50)37(28)40(31)47)23-12-16-30(33(19-23)58-2)43-45-38-36(61(54,55)56)20-24-17-26(13-14-27(24)39(38)46)41-25-7-4-3-5-8-25/h3-21,41-43H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyUOZQOYBJJXINJV-UHFFFAOYSA-N
XLogP6.15
TPSA276.52 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500885.91
LogP ≤ 56.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid with MolForge

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Related Compounds

7-anilino-3-[[2-methoxy-4-[3-methoxy-4-[2-(1-oxo-4-sulfonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
CID 78407613
7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
CID 6809843
(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
(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
(3Z)-5-hydroxy-3-[[4-[4-[(2Z)-2-(8-hydroxy-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 6328098
(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071
(6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
CID 56841810
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
azanium;potassium;sodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 56841302
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)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 22836623
(4Z)-4-[[4-[4-[(2Z)-2-[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxonaphthalen-1-ylidene]hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-3-oxo-N-phenylnaphthalene-2-carboximidic acid
CID 172916888

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid (CID 57356879) is 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid is COc1cc(-c2ccc(NN=C3C(=O)c4ccc(Nc5ccccc5)cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1NN=C1C=C(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2C1=O.
What is the InChIKey of 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid?
The InChIKey is UOZQOYBJJXINJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N5O13S3/c1-57-32-18-22(11-15-29(32)42-44-31-21-35(60(51,52)53)28-9-6-10-34(59(48,49)50)37(28)40(31)47)23-12-16-30(33(19-23)58-2)43-45-38-36(61(54,55)56)20-24-17-26(13-14-27(24)39(38)46)41-25-7-4-3-5-8-25/h3-21,41-43H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56).
What are the key properties of 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid?
3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid has a molecular weight of 885.91 g/mol, XLogP of 6.15, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 57356879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).