4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C40H44N12O14S2 — CID 173426676

About 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 173426676) has the molecular formula C40H44N12O14S2 and a molecular weight of 981.00 g/mol. Its IUPAC name is 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 173426676
• Molecular Formula: C40H44N12O14S2
• Molecular Weight: 981.00 g/mol
• Exact Mass: 980.25
• IUPAC Name: 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(OCCO)OCCO)n5)cc4)cc3)nc(N(OCCO)OCCO)n2)cc1
• InChI: InChI=1S/C40H44N12O14S2/c53-19-23-63-51(64-24-20-54)39-47-35(45-37(49-39)43-31-11-15-33(16-12-31)67(57,58)59)41-29-7-3-27(4-8-29)1-2-28-5-9-30(10-6-28)42-36-46-38(44-32-13-17-34(18-14-32)68(60,61)62)50-40(48-36)52(65-25-21-55)66-26-22-56/h1-18,53-56H,19-26H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)
• InChIKey: ARZCMTBIDFUQIN-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 358.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.00
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', '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 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 173426676) is 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(OCCO)OCCO)n5)cc4)cc3)nc(N(OCCO)OCCO)n2)cc1.

What is the InChIKey of 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is ARZCMTBIDFUQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N12O14S2/c53-19-23-63-51(64-24-20-54)39-47-35(45-37(49-39)43-31-11-15-33(16-12-31)67(57,58)59)41-29-7-3-27(4-8-29)1-2-28-5-9-30(10-6-28)42-36-46-38(44-32-13-17-34(18-14-32)68(60,61)62)50-40(48-36)52(65-25-21-55)66-26-22-56/h1-18,53-56H,19-26H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50).

What are the key properties of 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 981.00 g/mol, XLogP of 3.00, 26 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 173426676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).