(4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

C39H27N5O15S5 — CID 5351194

About (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid

(4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (PubChem CID 5351194) has the molecular formula C39H27N5O15S5 and a molecular weight of 966.00 g/mol. Its IUPAC name is (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
• PubChem CID: 5351194
• Molecular Formula: C39H27N5O15S5
• Molecular Weight: 966.00 g/mol
• Exact Mass: 965.01
• IUPAC Name: (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
• SMILES: O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(Sc2ccc(NC(=O)c3ccc(N/N=C4/C(=O)C=Cc5c4cc(S(=O)(=O)O)cc5S(=O)(=O)O)cc3)cc2)cc1
• InChI: InChI=1S/C39H27N5O15S5/c45-33-16-15-31-32(19-29(62(51,52)53)20-34(31)63(54,55)56)36(33)43-41-24-3-1-21(2-4-24)39(47)40-23-5-9-26(10-6-23)60-27-11-7-25(8-12-27)42-44-37-30-14-13-28(61(48,49)50)17-22(30)18-35(38(37)46)64(57,58)59/h1-20,41-42H,(H,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b43-36+,44-37-
• InChIKey: PUVYYSCHRIUERL-JKEVYNDCSA-N
• XLogP: 4.87
• TPSA: 329.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?

The IUPAC name of (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid (CID 5351194) is (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?

The canonical SMILES for (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2/C1=N/Nc1ccc(Sc2ccc(NC(=O)c3ccc(N/N=C4/C(=O)C=Cc5c4cc(S(=O)(=O)O)cc5S(=O)(=O)O)cc3)cc2)cc1.

What is the InChIKey of (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?

The InChIKey is PUVYYSCHRIUERL-JKEVYNDCSA-N. The full InChI is InChI=1S/C39H27N5O15S5/c45-33-16-15-31-32(19-29(62(51,52)53)20-34(31)63(54,55)56)36(33)43-41-24-3-1-21(2-4-24)39(47)40-23-5-9-26(10-6-23)60-27-11-7-25(8-12-27)42-44-37-30-14-13-28(61(48,49)50)17-22(30)18-35(38(37)46)64(57,58)59/h1-20,41-42H,(H,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b43-36+,44-37-.

What are the key properties of (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid?

(4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid has a molecular weight of 966.00 g/mol, XLogP of 4.87, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-oxo-4-[[4-[4-[[4-[(2E)-2-(2-oxo-5,7-disulfonaphthalen-1-ylidene)hydrazinyl]benzoyl]amino]phenyl]sulfanylphenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 5351194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).