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

C34H24N4Na2O8S2 — CID 90474874

IUPACdisodium;(3E)-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate
SMILESCc1cc(-c2ccc(N/N=C3\C=C(S(=O)(=O)[O-])c4ccccc4C3=O)c(C)c2)ccc1N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[Na+].[Na+]
InChIInChI=1S/C34H26N4O8S2.2Na/c1-19-15-21(11-13-27(19)35-37-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)39)22-12-14-28(20(2)16-22)36-38-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)40;;/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b37-29+,38-30+;;
InChIKeyUAYCSJDFONIMAF-QKAUWGPWSA-L
MW726.70 g/mol
LogP-0.92
Rot. Bonds7

About 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

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 (PubChem CID 90474874) has the molecular formula C34H24N4Na2O8S2 and a molecular weight of 726.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedisodium;(3E)-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate
PubChem CID90474874
Molecular FormulaC34H24N4Na2O8S2
Molecular Weight726.70 g/mol
Exact Mass726.08
IUPAC Namedisodium;(3E)-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate
SMILESCc1cc(-c2ccc(N/N=C3\C=C(S(=O)(=O)[O-])c4ccccc4C3=O)c(C)c2)ccc1N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[Na+].[Na+]
InChIInChI=1S/C34H26N4O8S2.2Na/c1-19-15-21(11-13-27(19)35-37-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)39)22-12-14-28(20(2)16-22)36-38-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)40;;/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b37-29+,38-30+;;
InChIKeyUAYCSJDFONIMAF-QKAUWGPWSA-L
XLogP-0.92
TPSA197.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.70
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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)-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-1-sulfonate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc(N/N=C3\C=C(S(=O)(=O)[O-])c4ccccc4C3=O)c(C)c2)ccc1N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is UAYCSJDFONIMAF-QKAUWGPWSA-L. The full InChI is InChI=1S/C34H26N4O8S2.2Na/c1-19-15-21(11-13-27(19)35-37-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)39)22-12-14-28(20(2)16-22)36-38-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)40;;/h3-18,35-36H,1-2H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b37-29+,38-30+;;.
What are the key properties of 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?
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 has a molecular weight of 726.70 g/mol, XLogP of -0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90474874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).