2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid

C40H38N10O10S2 — CID 58308976

About 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid

2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 58308976) has the molecular formula C40H38N10O10S2 and a molecular weight of 882.94 g/mol. Its IUPAC name is 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 58308976
• Molecular Formula: C40H38N10O10S2
• Molecular Weight: 882.94 g/mol
• Exact Mass: 882.22
• IUPAC Name: 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
• SMILES: CN(C)c1nc(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(/C=C/c3ccc(Cc4nc(Nc5ccccc5)nc(N(CC(=O)O)CC(=O)O)n4)cc3)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C40H38N10O10S2/c1-49(2)39-45-33(21-27-13-18-31(19-14-27)61(55,56)57)43-38(47-39)42-30-17-16-28(32(22-30)62(58,59)60)15-12-25-8-10-26(11-9-25)20-34-44-37(41-29-6-4-3-5-7-29)48-40(46-34)50(23-35(51)52)24-36(53)54/h3-19,22H,20-21,23-24H2,1-2H3,(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)(H,41,44,46,48)(H,42,43,45,47)/b15-12+
• InChIKey: KMWUMUSVQZAQRQ-NTCAYCPXSA-N
• XLogP: 4.43
• TPSA: 291.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (CID 58308976) is 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is CN(C)c1nc(Cc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(/C=C/c3ccc(Cc4nc(Nc5ccccc5)nc(N(CC(=O)O)CC(=O)O)n4)cc3)c(S(=O)(=O)O)c2)n1.

What is the InChIKey of 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?

The InChIKey is KMWUMUSVQZAQRQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C40H38N10O10S2/c1-49(2)39-45-33(21-27-13-18-31(19-14-27)61(55,56)57)43-38(47-39)42-30-17-16-28(32(22-30)62(58,59)60)15-12-25-8-10-26(11-9-25)20-34-44-37(41-29-6-4-3-5-7-29)48-40(46-34)50(23-35(51)52)24-36(53)54/h3-19,22H,20-21,23-24H2,1-2H3,(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)(H,41,44,46,48)(H,42,43,45,47)/b15-12+.

What are the key properties of 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?

2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 882.94 g/mol, XLogP of 4.43, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-anilino-6-[[4-[(E)-2-[4-[[4-(dimethylamino)-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]phenyl]methyl]-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 58308976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).