2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C47H56N10O9S2 — CID 158282515

About 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 158282515) has the molecular formula C47H56N10O9S2 and a molecular weight of 969.16 g/mol. Its IUPAC name is 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 158282515
• Molecular Formula: C47H56N10O9S2
• Molecular Weight: 969.16 g/mol
• Exact Mass: 968.37
• IUPAC Name: 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: CNC(C)COCC(C)OCCOCC(C)Nc1nc(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(/C=C/c3ccc(Cc4nc(C)nc(Nc5ccccc5)n4)cc3)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C47H56N10O9S2/c1-31(48-5)28-65-30-33(3)66-24-23-64-29-32(2)49-45-55-44(26-37-16-21-41(22-17-37)67(58,59)60)56-47(57-45)53-40-20-19-38(42(27-40)68(61,62)63)18-15-35-11-13-36(14-12-35)25-43-50-34(4)51-46(54-43)52-39-9-7-6-8-10-39/h6-22,27,31-33,48H,23-26,28-30H2,1-5H3,(H,58,59,60)(H,61,62,63)(H,50,51,52,54)(H2,49,53,55,56,57)/b18-15+
• InChIKey: KSQNJAJOYJMPHM-OBGWFSINSA-N
• XLogP: 6.54
• TPSA: 261.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	969.16
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 158282515) is 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CNC(C)COCC(C)OCCOCC(C)Nc1nc(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(/C=C/c3ccc(Cc4nc(C)nc(Nc5ccccc5)n4)cc3)c(S(=O)(=O)O)c2)n1.

What is the InChIKey of 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is KSQNJAJOYJMPHM-OBGWFSINSA-N. The full InChI is InChI=1S/C47H56N10O9S2/c1-31(48-5)28-65-30-33(3)66-24-23-64-29-32(2)49-45-55-44(26-37-16-21-41(22-17-37)67(58,59)60)56-47(57-45)53-40-20-19-38(42(27-40)68(61,62)63)18-15-35-11-13-36(14-12-35)25-43-50-34(4)51-46(54-43)52-39-9-7-6-8-10-39/h6-22,27,31-33,48H,23-26,28-30H2,1-5H3,(H,58,59,60)(H,61,62,63)(H,50,51,52,54)(H2,49,53,55,56,57)/b18-15+.

What are the key properties of 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 969.16 g/mol, XLogP of 6.54, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[(4-anilino-6-methyl-1,3,5-triazin-2-yl)methyl]phenyl]ethenyl]-5-[[4-[1-[2-[1-[2-(methylamino)propoxy]propan-2-yloxy]ethoxy]propan-2-ylamino]-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 158282515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).