disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate

C34H30N12Na2O5S — CID 58544445

About disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate

disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate (PubChem CID 58544445) has the molecular formula C34H30N12Na2O5S and a molecular weight of 764.74 g/mol. Its IUPAC name is disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate
• PubChem CID: 58544445
• Molecular Formula: C34H30N12Na2O5S
• Molecular Weight: 764.74 g/mol
• Exact Mass: 764.20
• IUPAC Name: disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate
• SMILES: CN(O)c1nc(Nc2c[c-]c(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(N(C)O)n4)cc3S(=O)(=O)[O-])cc2)nc(Nc2ccccc2)n1.[Na+].[Na+]
• InChI: InChI=1S/C34H31N12O5S.2Na/c1-45(47)33-41-29(35-24-9-5-3-6-10-24)39-31(43-33)37-26-18-14-22(15-19-26)13-16-23-17-20-27(21-28(23)52(49,50)51)38-32-40-30(42-34(44-32)46(2)48)36-25-11-7-4-8-12-25;;/h3-14,16-21,47-48H,1-2H3,(H,49,50,51)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q-1;2*+1/p-1/b16-13+
• InChIKey: NQADPLRNHOBUOP-YNHPUKFJSA-M
• XLogP: -0.44
• TPSA: 229.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.74
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate?

The IUPAC name of disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate (CID 58544445) is disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate.

What is the SMILES notation for disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate?

The canonical SMILES for disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate is CN(O)c1nc(Nc2c[c-]c(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(N(C)O)n4)cc3S(=O)(=O)[O-])cc2)nc(Nc2ccccc2)n1.[Na+].[Na+].

What is the InChIKey of disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate?

The InChIKey is NQADPLRNHOBUOP-YNHPUKFJSA-M. The full InChI is InChI=1S/C34H31N12O5S.2Na/c1-45(47)33-41-29(35-24-9-5-3-6-10-24)39-31(43-33)37-26-18-14-22(15-19-26)13-16-23-17-20-27(21-28(23)52(49,50)51)38-32-40-30(42-34(44-32)46(2)48)36-25-11-7-4-8-12-25;;/h3-14,16-21,47-48H,1-2H3,(H,49,50,51)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q-1;2*+1/p-1/b16-13+;;.

What are the key properties of disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate?

disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate has a molecular weight of 764.74 g/mol, XLogP of -0.44, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[hydroxy(methyl)amino]-1,3,5-triazin-2-yl]amino]benzene-6-id-1-yl]ethenyl]benzenesulfonate is sourced from PubChem (CID 58544445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).