2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C45H54N12O5S — CID 157484227

About 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 157484227) has the molecular formula C45H54N12O5S and a molecular weight of 875.07 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 157484227
• Molecular Formula: C45H54N12O5S
• Molecular Weight: 875.07 g/mol
• Exact Mass: 874.41
• IUPAC Name: 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: CCCCNCCCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Cc5ccccc5)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)cc2)n1
• InChI: InChI=1S/C45H54N12O5S/c1-2-3-24-46-25-10-11-26-47-41-53-43(48-36-14-8-5-9-15-36)55-44(54-41)49-37-21-17-33(18-22-37)16-19-35-20-23-38(32-39(35)63(60,61)62)50-42-51-40(31-34-12-6-4-7-13-34)52-45(56-42)57(27-29-58)28-30-59/h4-9,12-23,32,46,58-59H,2-3,10-11,24-31H2,1H3,(H,60,61,62)(H,50,51,52,56)(H3,47,48,49,53,54,55)/b19-16+
• InChIKey: FLHYRODELRSUMN-KNTRCKAVSA-N
• XLogP: 6.67
• TPSA: 235.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	875.07
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 157484227) is 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CCCCNCCCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Cc5ccccc5)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)cc2)n1.

What is the InChIKey of 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is FLHYRODELRSUMN-KNTRCKAVSA-N. The full InChI is InChI=1S/C45H54N12O5S/c1-2-3-24-46-25-10-11-26-47-41-53-43(48-36-14-8-5-9-15-36)55-44(54-41)49-37-21-17-33(18-22-37)16-19-35-20-23-38(32-39(35)63(60,61)62)50-42-51-40(31-34-12-6-4-7-13-34)52-45(56-42)57(27-29-58)28-30-59/h4-9,12-23,32,46,58-59H,2-3,10-11,24-31H2,1H3,(H,60,61,62)(H,50,51,52,56)(H3,47,48,49,53,54,55)/b19-16+.

What are the key properties of 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 875.07 g/mol, XLogP of 6.67, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[[4-anilino-6-[4-(butylamino)butylamino]-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]-5-[[4-benzyl-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 157484227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).