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

C27H29N7O10S2 — CID 173043445

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

5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 173043445) has the molecular formula C27H29N7O10S2 and a molecular weight of 675.70 g/mol. Its IUPAC name is 5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 173043445
• Molecular Formula: C27H29N7O10S2
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.14
• IUPAC Name: 5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: Nc1ccc(C=Cc2ccc(Nc3nc(Nc4ccccc4)nc(N(OCCO)OCCO)n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C27H29N7O10S2/c28-20-10-8-18(23(16-20)45(37,38)39)6-7-19-9-11-22(17-24(19)46(40,41)42)30-26-31-25(29-21-4-2-1-3-5-21)32-27(33-26)34(43-14-12-35)44-15-13-36/h1-11,16-17,35-36H,12-15,28H2,(H,37,38,39)(H,40,41,42)(H2,29,30,31,32,33)
• InChIKey: DKQINBRUFLYXLN-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 259.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 173043445) is 5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

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

The canonical SMILES for 5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is Nc1ccc(C=Cc2ccc(Nc3nc(Nc4ccccc4)nc(N(OCCO)OCCO)n3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.

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

The InChIKey is DKQINBRUFLYXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O10S2/c28-20-10-8-18(23(16-20)45(37,38)39)6-7-19-9-11-22(17-24(19)46(40,41)42)30-26-31-25(29-21-4-2-1-3-5-21)32-27(33-26)34(43-14-12-35)44-15-13-36/h1-11,16-17,35-36H,12-15,28H2,(H,37,38,39)(H,40,41,42)(H2,29,30,31,32,33).

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

5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 675.70 g/mol, XLogP of 2.26, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 173043445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).