disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate

C35H25N7Na2O10S2 — CID 20843802

IUPACdisodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate
SMILESCC(=O)Nc1ccc(N/N=C2/C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])/C(=N/Nc4ccccc4)C5=O)cc3C=C2S(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,39-40H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b41-31-,42-32+;;
InChIKeyAPYNOPDSLNHIJN-NJWKOFMKSA-L
MW813.74 g/mol
LogP-1.60
Rot. Bonds9

About disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate

disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate (PubChem CID 20843802) has the molecular formula C35H25N7Na2O10S2 and a molecular weight of 813.74 g/mol. Its IUPAC name is disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate
PubChem CID20843802
Molecular FormulaC35H25N7Na2O10S2
Molecular Weight813.74 g/mol
Exact Mass813.09
IUPAC Namedisodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate
SMILESCC(=O)Nc1ccc(N/N=C2/C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])/C(=N/Nc4ccccc4)C5=O)cc3C=C2S(=O)(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,39-40H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b41-31-,42-32+;;
InChIKeyAPYNOPDSLNHIJN-NJWKOFMKSA-L
XLogP-1.60
TPSA267.55 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.74
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate?
The IUPAC name of disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate (CID 20843802) is disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate.
What is the SMILES notation for disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate?
The canonical SMILES for disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate is CC(=O)Nc1ccc(N/N=C2/C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])/C(=N/Nc4ccccc4)C5=O)cc3C=C2S(=O)(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate?
The InChIKey is APYNOPDSLNHIJN-NJWKOFMKSA-L. The full InChI is InChI=1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,39-40H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b41-31-,42-32+;;.
What are the key properties of disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate?
disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate has a molecular weight of 813.74 g/mol, XLogP of -1.60, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonate is sourced from PubChem (CID 20843802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).