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

C40H36N12O17S4 — CID 142971888

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

2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (PubChem CID 142971888) has the molecular formula C40H36N12O17S4 and a molecular weight of 1085.06 g/mol. Its IUPAC name is 2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 142971888
• Molecular Formula: C40H36N12O17S4
• Molecular Weight: 1085.06 g/mol
• Exact Mass: 1084.12
• IUPAC Name: 2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid
• SMILES: O=C(O)CN(CC(=O)O)c1nc(Nc2ccc(S)cc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC(=O)O)CC(=O)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C40H36N12O17S4/c53-31(54)17-51(18-32(55)56)39-47-35(41-23-7-11-27(70)12-8-23)45-37(49-39)43-25-5-3-21(29(15-25)72(64,65)66)1-2-22-4-6-26(16-30(22)73(67,68)69)44-38-46-36(42-24-9-13-28(14-10-24)71(61,62)63)48-40(50-38)52(19-33(57)58)20-34(59)60/h1-16,70H,17-20H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H2,41,43,45,47,49)(H2,42,44,46,48,50)
• InChIKey: BIIIEBOQRCQESC-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 444.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.06
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid (CID 142971888) is 2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid.

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

The canonical SMILES for 2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)c1nc(Nc2ccc(S)cc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC(=O)O)CC(=O)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.

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

The InChIKey is BIIIEBOQRCQESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N12O17S4/c53-31(54)17-51(18-32(55)56)39-47-35(41-23-7-11-27(70)12-8-23)45-37(49-39)43-25-5-3-21(29(15-25)72(64,65)66)1-2-22-4-6-26(16-30(22)73(67,68)69)44-38-46-36(42-24-9-13-28(14-10-24)71(61,62)63)48-40(50-38)52(19-33(57)58)20-34(59)60/h1-16,70H,17-20H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H2,41,43,45,47,49)(H2,42,44,46,48,50).

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

2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid has a molecular weight of 1085.06 g/mol, XLogP of 3.18, 23 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[4-[[4-[bis(carboxymethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(4-sulfanylanilino)-1,3,5-triazin-2-yl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 142971888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).