disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate

C36H29N5Na2O8S2 — CID 5483416

IUPACdisodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate
SMILESCc1ccc(N/N=C2/C(=O)c3ccc(Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])/C(=N/Nc4ccc(C)cc4C)C5=O)cc3C=C2S(=O)(=O)[O-])c(C)c1.[Na+].[Na+]
InChIInChI=1S/C36H31N5O8S2.2Na/c1-19-5-11-29(21(3)13-19)38-40-33-31(50(44,45)46)17-23-15-25(7-9-27(23)35(33)42)37-26-8-10-28-24(16-26)18-32(51(47,48)49)34(36(28)43)41-39-30-12-6-20(2)14-22(30)4;;/h5-18,37-39H,1-4H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/b40-33-,41-34+;;
InChIKeyLDQRDYJDBISVTI-LVNFNVLGSA-L
MW769.77 g/mol
LogP-0.23
Rot. Bonds8

About disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate

disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate (PubChem CID 5483416) has the molecular formula C36H29N5Na2O8S2 and a molecular weight of 769.77 g/mol. Its IUPAC name is disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate
PubChem CID5483416
Molecular FormulaC36H29N5Na2O8S2
Molecular Weight769.77 g/mol
Exact Mass769.13
IUPAC Namedisodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate
SMILESCc1ccc(N/N=C2/C(=O)c3ccc(Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])/C(=N/Nc4ccc(C)cc4C)C5=O)cc3C=C2S(=O)(=O)[O-])c(C)c1.[Na+].[Na+]
InChIInChI=1S/C36H31N5O8S2.2Na/c1-19-5-11-29(21(3)13-19)38-40-33-31(50(44,45)46)17-23-15-25(7-9-27(23)35(33)42)37-26-8-10-28-24(16-26)18-32(51(47,48)49)34(36(28)43)41-39-30-12-6-20(2)14-22(30)4;;/h5-18,37-39H,1-4H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/b40-33-,41-34+;;
InChIKeyLDQRDYJDBISVTI-LVNFNVLGSA-L
XLogP-0.23
TPSA209.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.77
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate with MolForge

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Related Compounds

CI Direct red 23
CID 20843802
disodium;(3Z)-3-[[3-methyl-4-[2-methyl-4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 9570161
sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 54605154
disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
CID 5487676
disodium;(3E)-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate
CID 90474874
disodium;(3Z)-3-[[4-[(4-anilino-3-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate
CID 5360169
trisodium;(3E)-7-[[(6Z)-6-[(2-methylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-[(6-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 5464448
disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate
CID 5483145
disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate
CID 5483422
tetrasodium;(3Z)-7-anilino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
CID 5483425
tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate
CID 6453407
disodium;(3E)-7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 9571101

Frequently Asked Questions

What is the IUPAC name of disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate?
The IUPAC name of disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate (CID 5483416) is disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate?
The canonical SMILES for disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate is Cc1ccc(N/N=C2/C(=O)c3ccc(Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])/C(=N/Nc4ccc(C)cc4C)C5=O)cc3C=C2S(=O)(=O)[O-])c(C)c1.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate?
The InChIKey is LDQRDYJDBISVTI-LVNFNVLGSA-L. The full InChI is InChI=1S/C36H31N5O8S2.2Na/c1-19-5-11-29(21(3)13-19)38-40-33-31(50(44,45)46)17-23-15-25(7-9-27(23)35(33)42)37-26-8-10-28-24(16-26)18-32(51(47,48)49)34(36(28)43)41-39-30-12-6-20(2)14-22(30)4;;/h5-18,37-39H,1-4H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2/b40-33-,41-34+;;.
What are the key properties of disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate?
disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate has a molecular weight of 769.77 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate is sourced from PubChem (CID 5483416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).