(3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid

C34H22ClN9O16S3 — CID 11980035

About (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid

(3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 11980035) has the molecular formula C34H22ClN9O16S3 and a molecular weight of 944.25 g/mol. Its IUPAC name is (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 11980035
• Molecular Formula: C34H22ClN9O16S3
• Molecular Weight: 944.25 g/mol
• Exact Mass: 943.00
• IUPAC Name: (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid
• SMILES: O=C1C=C(O)C(/N=N/c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2Cl)C(S(=O)(=O)O)=C3)=C/C1=N/Nc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1
• InChI: InChI=1S/C34H22ClN9O16S3/c35-22-11-19(43(48)49)5-7-23(22)38-42-33-31(63(58,59)60)10-16-9-21(61(52,53)54)13-27(32(16)34(33)47)41-40-26-14-25(28(45)15-29(26)46)39-37-18-3-1-17(2-4-18)36-24-8-6-20(44(50)51)12-30(24)62(55,56)57/h1-15,36-38,46H,(H,52,53,54)(H,55,56,57)(H,58,59,60)/b39-25-,41-40+,42-33-
• InChIKey: XKFLOWPNQHBDSX-GWBQDKPHSA-N
• XLogP: 5.75
• TPSA: 389.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	944.25
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid (CID 11980035) is (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid.

What is the SMILES notation for (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?

The canonical SMILES for (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid is O=C1C=C(O)C(/N=N/c2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2Cl)C(S(=O)(=O)O)=C3)=C/C1=N/Nc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)cc1.

What is the InChIKey of (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?

The InChIKey is XKFLOWPNQHBDSX-GWBQDKPHSA-N. The full InChI is InChI=1S/C34H22ClN9O16S3/c35-22-11-19(43(48)49)5-7-23(22)38-42-33-31(63(58,59)60)10-16-9-21(61(52,53)54)13-27(32(16)34(33)47)41-40-26-14-25(28(45)15-29(26)46)39-37-18-3-1-17(2-4-18)36-24-8-6-20(44(50)51)12-30(24)62(55,56)57/h1-15,36-38,46H,(H,52,53,54)(H,55,56,57)(H,58,59,60)/b39-25-,41-40+,42-33-.

What are the key properties of (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid?

(3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 944.25 g/mol, XLogP of 5.75, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(2-chloro-4-nitrophenyl)hydrazinylidene]-5-[[(3Z)-6-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-dien-1-yl]diazenyl]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 11980035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).