disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate

C37H25N7Na2O9S — CID 170843330

IUPACdisodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate
SMILESNc1ccc(/C([O-])=N/c2ccc3c(c2)C=C(S(=O)(=O)O)/C(=N\Nc2ccc(/N=C(\[O-])c4ccc(N/N=C5/C=CC(=O)C(C(=O)O)=C5)cc4)cc2)C3=O)cc1.[Na+].[Na+]
InChIInChI=1S/C37H27N7O9S.2Na/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50;;/h1-19,41-42H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53);;/q;2*+1/p-2/b43-28-,44-33+;;
InChIKeyKUDPDYDIFOIWAP-PYWLFTIZSA-L
MW789.69 g/mol
LogP-3.04
Rot. Bonds10

About disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate

disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate (PubChem CID 170843330) has the molecular formula C37H25N7Na2O9S and a molecular weight of 789.69 g/mol. Its IUPAC name is disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate.

Molecular Properties

Compound Namedisodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate
PubChem CID170843330
Molecular FormulaC37H25N7Na2O9S
Molecular Weight789.69 g/mol
Exact Mass789.12
IUPAC Namedisodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate
SMILESNc1ccc(/C([O-])=N/c2ccc3c(c2)C=C(S(=O)(=O)O)/C(=N\Nc2ccc(/N=C(\[O-])c4ccc(N/N=C5/C=CC(=O)C(C(=O)O)=C5)cc4)cc2)C3=O)cc1.[Na+].[Na+]
InChIInChI=1S/C37H27N7O9S.2Na/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50;;/h1-19,41-42H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53);;/q;2*+1/p-2/b43-28-,44-33+;;
InChIKeyKUDPDYDIFOIWAP-PYWLFTIZSA-L
XLogP-3.04
TPSA271.45 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.69
LogP ≤ 5-3.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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': 'chinone_1', 'substructure': 'N/A'}

Analyze disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate?
The IUPAC name of disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate (CID 170843330) is disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate.
What is the SMILES notation for disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate?
The canonical SMILES for disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate is Nc1ccc(/C([O-])=N/c2ccc3c(c2)C=C(S(=O)(=O)O)/C(=N\Nc2ccc(/N=C(\[O-])c4ccc(N/N=C5/C=CC(=O)C(C(=O)O)=C5)cc4)cc2)C3=O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate?
The InChIKey is KUDPDYDIFOIWAP-PYWLFTIZSA-L. The full InChI is InChI=1S/C37H27N7O9S.2Na/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50;;/h1-19,41-42H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53);;/q;2*+1/p-2/b43-28-,44-33+;;.
What are the key properties of disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate?
disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate has a molecular weight of 789.69 g/mol, XLogP of -3.04, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-amino-N-[(6Z)-6-[[4-[[[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]phenyl]-oxidomethylidene]amino]phenyl]hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]benzenecarboximidate is sourced from PubChem (CID 170843330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).