(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid

C32H25N7O8S2 — CID 54601412

About (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid

(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid (PubChem CID 54601412) has the molecular formula C32H25N7O8S2 and a molecular weight of 699.73 g/mol. Its IUPAC name is (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid
• PubChem CID: 54601412
• Molecular Formula: C32H25N7O8S2
• Molecular Weight: 699.73 g/mol
• Exact Mass: 699.12
• IUPAC Name: (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid
• SMILES: Nc1cccc(N/N=C2/C(=O)c3ccc(Nc4ccc5c(c4)C=C(S(=O)(=O)O)/C(=N/Nc4cccc(N)c4)C5=O)cc3C=C2S(=O)(=O)O)c1
• InChI: InChI=1S/C32H25N7O8S2/c33-19-3-1-5-23(15-19)36-38-29-27(48(42,43)44)13-17-11-21(7-9-25(17)31(29)40)35-22-8-10-26-18(12-22)14-28(49(45,46)47)30(32(26)41)39-37-24-6-2-4-20(34)16-24/h1-16,35-37H,33-34H2,(H,42,43,44)(H,45,46,47)/b38-29-,39-30+
• InChIKey: GUXXLLAHPRKIPC-QNBCECBUSA-N
• XLogP: 4.38
• TPSA: 255.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.73
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid?

The IUPAC name of (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid (CID 54601412) is (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid.

What is the SMILES notation for (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid?

The canonical SMILES for (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid is Nc1cccc(N/N=C2/C(=O)c3ccc(Nc4ccc5c(c4)C=C(S(=O)(=O)O)/C(=N/Nc4cccc(N)c4)C5=O)cc3C=C2S(=O)(=O)O)c1.

What is the InChIKey of (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid?

The InChIKey is GUXXLLAHPRKIPC-QNBCECBUSA-N. The full InChI is InChI=1S/C32H25N7O8S2/c33-19-3-1-5-23(15-19)36-38-29-27(48(42,43)44)13-17-11-21(7-9-25(17)31(29)40)35-22-8-10-26-18(12-22)14-28(49(45,46)47)30(32(26)41)39-37-24-6-2-4-20(34)16-24/h1-16,35-37H,33-34H2,(H,42,43,44)(H,45,46,47)/b38-29-,39-30+.

What are the key properties of (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid?

(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid has a molecular weight of 699.73 g/mol, XLogP of 4.38, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonic acid is sourced from PubChem (CID 54601412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).