(3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

C32H23ClN8O14S4 — CID 5384814

About (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

(3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 5384814) has the molecular formula C32H23ClN8O14S4 and a molecular weight of 907.30 g/mol. Its IUPAC name is (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 5384814
• Molecular Formula: C32H23ClN8O14S4
• Molecular Weight: 907.30 g/mol
• Exact Mass: 905.99
• IUPAC Name: (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• SMILES: O=C(Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)ccc1S(=O)(=O)O)C(S(=O)(=O)O)=C2)c1ccccc1
• InChI: InChI=1S/C32H23ClN8O14S4/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-24(58(50,51)52)22(14-19)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16/h1-15,40H,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,34,35,37,38,39)/b41-27+
• InChIKey: DBYVPGPABFOVCE-GLNSOGGISA-N
• XLogP: 3.90
• TPSA: 350.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.30
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	8
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-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (CID 5384814) is (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

What is the SMILES notation for (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The canonical SMILES for (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is O=C(Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)ccc1S(=O)(=O)O)C(S(=O)(=O)O)=C2)c1ccccc1.

What is the InChIKey of (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The InChIKey is DBYVPGPABFOVCE-GLNSOGGISA-N. The full InChI is InChI=1S/C32H23ClN8O14S4/c33-30-37-31(34-18-6-9-20(10-7-18)56(44,45)46)39-32(38-30)35-19-8-11-24(58(50,51)52)22(14-19)40-41-27-25(59(53,54)55)13-17-12-21(57(47,48)49)15-23(26(17)28(27)42)36-29(43)16-4-2-1-3-5-16/h1-15,40H,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,34,35,37,38,39)/b41-27+.

What are the key properties of (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

(3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 907.30 g/mol, XLogP of 3.90, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 5384814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).