2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid

C33H30N12O6S2 — CID 136898614

About 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid

2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid (PubChem CID 136898614) has the molecular formula C33H30N12O6S2 and a molecular weight of 754.82 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid
• PubChem CID: 136898614
• Molecular Formula: C33H30N12O6S2
• Molecular Weight: 754.82 g/mol
• Exact Mass: 754.19
• IUPAC Name: 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid
• SMILES: [H]/N=c1\[nH]/c(=N/c2ccc(/C=C/c3ccc(/N=c4\[nH]c(Nc5ccc(C)cc5)n/c(=N\[H])[nH]4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)[nH]/c(=N/c2ccccc2)[nH]1
• InChI: InChI=1S/C33H30N12O6S2/c1-19-7-13-23(14-8-19)37-31-41-29(35)43-33(45-31)39-25-16-12-21(27(18-25)53(49,50)51)10-9-20-11-15-24(17-26(20)52(46,47)48)38-32-42-28(34)40-30(44-32)36-22-5-3-2-4-6-22/h2-18H,1H3,(H,46,47,48)(H,49,50,51)(H4,34,36,38,40,42,44)(H4,35,37,39,41,43,45)/b10-9+
• InChIKey: UUHBIRVXBCZNNV-MDZDMXLPSA-N
• XLogP: 3.09
• TPSA: 297.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.82
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid?

The IUPAC name of 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid (CID 136898614) is 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid.

What is the SMILES notation for 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid?

The canonical SMILES for 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid is [H]/N=c1\[nH]/c(=N/c2ccc(/C=C/c3ccc(/N=c4\[nH]c(Nc5ccc(C)cc5)n/c(=N\[H])[nH]4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)[nH]/c(=N/c2ccccc2)[nH]1.

What is the InChIKey of 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid?

The InChIKey is UUHBIRVXBCZNNV-MDZDMXLPSA-N. The full InChI is InChI=1S/C33H30N12O6S2/c1-19-7-13-23(14-8-19)37-31-41-29(35)43-33(45-31)39-25-16-12-21(27(18-25)53(49,50)51)10-9-20-11-15-24(17-26(20)52(46,47)48)38-32-42-28(34)40-30(44-32)36-22-5-3-2-4-6-22/h2-18H,1H3,(H,46,47,48)(H,49,50,51)(H4,34,36,38,40,42,44)(H4,35,37,39,41,43,45)/b10-9+.

What are the key properties of 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid?

2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid has a molecular weight of 754.82 g/mol, XLogP of 3.09, 9 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[[4-imino-6-(4-methylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]-5-[(4-imino-6-phenylimino-1,3,5-triazinan-2-ylidene)amino]benzenesulfonic acid is sourced from PubChem (CID 136898614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).