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

C46H33N7O16S4 — CID 6336728

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

(3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 6336728) has the molecular formula C46H33N7O16S4 and a molecular weight of 1068.07 g/mol. Its IUPAC name is (3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 6336728
• Molecular Formula: C46H33N7O16S4
• Molecular Weight: 1068.07 g/mol
• Exact Mass: 1067.09
• IUPAC Name: (3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• 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
• InChI: InChI=1S/C46H33N7O16S4/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)/b52-41+,53-42+
• InChIKey: KZRQRQXDYRVYNE-RBMUFYOUSA-N
• XLogP: 6.21
• TPSA: 370.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.07
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 (3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of (3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (CID 6336728) is (3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

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

The canonical SMILES for (3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid 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.

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

The InChIKey is KZRQRQXDYRVYNE-RBMUFYOUSA-N. The full InChI is InChI=1S/C46H33N7O16S4/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)/b52-41+,53-42+.

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

(3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 1068.07 g/mol, XLogP of 6.21, 14 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]anilino]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6336728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).