(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

C38H28N6O13S3 — CID 20844399

IUPAC(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
SMILESCOc1ccccc1N/N=C1\C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)O)/C(=N/Nc3ccc(S(=O)(=O)O)c5ccccc35)C4=O)cc2C=C1S(=O)(=O)O
InChIInChI=1S/C38H28N6O13S3/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28/h2-19,41-42H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b43-34-,44-35-
InChIKeyWFNRCCWSSMTGCO-YRYNROFESA-N
MW872.87 g/mol
LogP5.53
Rot. Bonds10

About (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

(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 (PubChem CID 20844399) has the molecular formula C38H28N6O13S3 and a molecular weight of 872.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20844399
Molecular FormulaC38H28N6O13S3
Molecular Weight872.87 g/mol
Exact Mass872.09
IUPAC Name(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
SMILESCOc1ccccc1N/N=C1\C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)O)/C(=N/Nc3ccc(S(=O)(=O)O)c5ccccc35)C4=O)cc2C=C1S(=O)(=O)O
InChIInChI=1S/C38H28N6O13S3/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28/h2-19,41-42H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b43-34-,44-35-
InChIKeyWFNRCCWSSMTGCO-YRYNROFESA-N
XLogP5.53
TPSA296.39 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500872.87
LogP ≤ 55.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

tetrasodium;(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 90475253
(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071
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
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
trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 11971349
(3E)-7-[[(6E)-6-[(4-ethoxy-3-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-[(4-sulfophenyl)hydrazinylidene]naphthalene-2-sulfonic acid
CID 11970737
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
(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
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
4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 6335455
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1N/N=C1\C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)O)/C(=N/Nc3ccc(S(=O)(=O)O)c5ccccc35)C4=O)cc2C=C1S(=O)(=O)O.
What is the InChIKey of (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?
The InChIKey is WFNRCCWSSMTGCO-YRYNROFESA-N. The full InChI is InChI=1S/C38H28N6O13S3/c1-57-30-9-5-4-8-29(30)42-44-35-33(60(54,55)56)19-21-17-23(11-13-25(21)37(35)46)40-38(47)39-22-10-12-24-20(16-22)18-32(59(51,52)53)34(36(24)45)43-41-28-14-15-31(58(48,49)50)27-7-3-2-6-26(27)28/h2-19,41-42H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b43-34-,44-35-.
What are the key properties of (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?
(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 has a molecular weight of 872.87 g/mol, XLogP of 5.53, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20844399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).