3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid

C41H37N11O14S2 — CID 90377129

About 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid

3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid (PubChem CID 90377129) has the molecular formula C41H37N11O14S2 and a molecular weight of 971.94 g/mol. Its IUPAC name is 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid.

Molecular Properties

• Compound Name: 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid
• PubChem CID: 90377129
• Molecular Formula: C41H37N11O14S2
• Molecular Weight: 971.94 g/mol
• Exact Mass: 971.20
• IUPAC Name: 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid
• SMILES: O=C(O)CC(CC(=O)O)c1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC(=O)O)CC(=O)O)n4)cc3S(=O)(=O)O)cc2)n1
• InChI: InChI=1S/C41H37N11O14S2/c53-32(54)18-25(19-33(55)56)36-46-37(42-26-4-2-1-3-5-26)48-38(47-36)43-27-11-7-23(8-12-27)6-9-24-10-13-29(20-31(24)68(64,65)66)45-40-49-39(44-28-14-16-30(17-15-28)67(61,62)63)50-41(51-40)52(21-34(57)58)22-35(59)60/h1-17,20,25H,18-19,21-22H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H2,42,43,46,47,48)(H2,44,45,49,50,51)/b9-6+
• InChIKey: NSOWLJVOCDBPHK-RMKNXTFCSA-N
• XLogP: 4.70
• TPSA: 386.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.94
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid?

The IUPAC name of 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid (CID 90377129) is 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid.

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

The canonical SMILES for 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid is O=C(O)CC(CC(=O)O)c1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC(=O)O)CC(=O)O)n4)cc3S(=O)(=O)O)cc2)n1.

What is the InChIKey of 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid?

The InChIKey is NSOWLJVOCDBPHK-RMKNXTFCSA-N. The full InChI is InChI=1S/C41H37N11O14S2/c53-32(54)18-25(19-33(55)56)36-46-37(42-26-4-2-1-3-5-26)48-38(47-36)43-27-11-7-23(8-12-27)6-9-24-10-13-29(20-31(24)68(64,65)66)45-40-49-39(44-28-14-16-30(17-15-28)67(61,62)63)50-41(51-40)52(21-34(57)58)22-35(59)60/h1-17,20,25H,18-19,21-22H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H2,42,43,46,47,48)(H2,44,45,49,50,51)/b9-6+.

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

3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid has a molecular weight of 971.94 g/mol, XLogP of 4.70, 22 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-anilino-6-[4-[(E)-2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]pentanedioic acid is sourced from PubChem (CID 90377129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).