2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C52H64N12O20S6 — CID 159311696

About 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 159311696) has the molecular formula C52H64N12O20S6 and a molecular weight of 1369.55 g/mol. Its IUPAC name is 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• PubChem CID: 159311696
• Molecular Formula: C52H64N12O20S6
• Molecular Weight: 1369.55 g/mol
• Exact Mass: 1368.27
• IUPAC Name: 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• SMILES: CCN(CCC(=O)NC(C)(C)CS(=O)(=O)O)c1nc(Cc2ccccc2)nc(Cc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)nc(N(CC)CCC(=O)NC(C)(C)CS(=O)(=O)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C52H64N12O20S6/c1-7-63(24-22-45(65)61-51(3,4)31-85(67,68)69)49-56-43(27-33-12-10-9-11-13-33)55-44(57-49)28-34-14-15-35(41(26-34)89(79,80)81)16-17-36-18-19-37(29-42(36)90(82,83)84)53-47-58-48(54-39-30-38(87(73,74)75)20-21-40(39)88(76,77)78)60-50(59-47)64(8-2)25-23-46(66)62-52(5,6)32-86(70,71)72/h9-21,26,29-30H,7-8,22-25,27-28,31-32H2,1-6H3,(H,61,65)(H,62,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,53,54,58,59,60)/b17-16+
• InChIKey: GLHQUUGEBWZKKW-WUKNDPDISA-N
• XLogP: 3.88
• TPSA: 492.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 159311696) is 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CCN(CCC(=O)NC(C)(C)CS(=O)(=O)O)c1nc(Cc2ccccc2)nc(Cc2ccc(/C=C/c3ccc(Nc4nc(Nc5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)nc(N(CC)CCC(=O)NC(C)(C)CS(=O)(=O)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.

What is the InChIKey of 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The InChIKey is GLHQUUGEBWZKKW-WUKNDPDISA-N. The full InChI is InChI=1S/C52H64N12O20S6/c1-7-63(24-22-45(65)61-51(3,4)31-85(67,68)69)49-56-43(27-33-12-10-9-11-13-33)55-44(57-49)28-34-14-15-35(41(26-34)89(79,80)81)16-17-36-18-19-37(29-42(36)90(82,83)84)53-47-58-48(54-39-30-38(87(73,74)75)20-21-40(39)88(76,77)78)60-50(59-47)64(8-2)25-23-46(66)62-52(5,6)32-86(70,71)72/h9-21,26,29-30H,7-8,22-25,27-28,31-32H2,1-6H3,(H,61,65)(H,62,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,53,54,58,59,60)/b17-16+.

What are the key properties of 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 1369.55 g/mol, XLogP of 3.88, 30 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(E)-2-[4-[[4-benzyl-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-[ethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 159311696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).