disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate

C46H31N7Na2O16S4 — CID 90476759

About disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate

disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (PubChem CID 90476759) has the molecular formula C46H31N7Na2O16S4 and a molecular weight of 1112.03 g/mol. Its IUPAC name is disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• PubChem CID: 90476759
• Molecular Formula: C46H31N7Na2O16S4
• Molecular Weight: 1112.03 g/mol
• Exact Mass: 1111.05
• IUPAC Name: disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• SMILES: O=C(Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N/Nc1ccc(Nc3ccc(N/N=C4\C(=O)c5c(cc(S(=O)(=O)O)cc5NC(=O)c5ccccc5)C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)[O-])=C2)c1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C46H33N7O16S4.2Na/c54-43-39-27(19-33(70(58,59)60)23-35(39)48-45(56)25-7-3-1-4-8-25)21-37(72(64,65)66)41(43)52-50-31-15-11-29(12-16-31)47-30-13-17-32(18-14-30)51-53-42-38(73(67,68)69)22-28-20-34(71(61,62)63)24-36(40(28)44(42)55)49-46(57)26-9-5-2-6-10-26;;/h1-24,47,50-51H,(H,48,56)(H,49,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;/q;2*+1/p-2/b52-41-,53-42+
• InChIKey: CHFLPACKAITIHH-POJDRSMASA-L
• XLogP: -0.46
• TPSA: 376.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.03
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The IUPAC name of disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (CID 90476759) is disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.

What is the SMILES notation for disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The canonical SMILES for disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is O=C(Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)/C(=N/Nc1ccc(Nc3ccc(N/N=C4\C(=O)c5c(cc(S(=O)(=O)O)cc5NC(=O)c5ccccc5)C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)[O-])=C2)c1ccccc1.[Na+].[Na+].

What is the InChIKey of disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The InChIKey is CHFLPACKAITIHH-POJDRSMASA-L. The full InChI is InChI=1S/C46H33N7O16S4.2Na/c54-43-39-27(19-33(70(58,59)60)23-35(39)48-45(56)25-7-3-1-4-8-25)21-37(72(64,65)66)41(43)52-50-31-15-11-29(12-16-31)47-30-13-17-32(18-14-30)51-53-42-38(73(67,68)69)22-28-20-34(71(61,62)63)24-36(40(28)44(42)55)49-46(57)26-9-5-2-6-10-26;;/h1-24,47,50-51H,(H,48,56)(H,49,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;/q;2*+1/p-2/b52-41-,53-42+;;.

What are the key properties of disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate has a molecular weight of 1112.03 g/mol, XLogP of -0.46, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(3Z)-5-benzamido-3-[[4-[4-[(2E)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is sourced from PubChem (CID 90476759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).