disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate

C26H24N6Na2O7S2 — CID 161469454

About disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate

disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate (PubChem CID 161469454) has the molecular formula C26H24N6Na2O7S2 and a molecular weight of 642.63 g/mol. Its IUPAC name is disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
• PubChem CID: 161469454
• Molecular Formula: C26H24N6Na2O7S2
• Molecular Weight: 642.63 g/mol
• Exact Mass: 642.09
• IUPAC Name: disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate
• SMILES: CCON(C)c1nc(Nc2ccccc2)nc(Nc2cccc(C=Cc3ccccc3S(=O)(=O)[O-])c2S(=O)(=O)[O-])n1.[Na+].[Na+]
• InChI: InChI=1S/C26H26N6O7S2.2Na/c1-3-39-32(2)26-30-24(27-20-12-5-4-6-13-20)29-25(31-26)28-21-14-9-11-19(23(21)41(36,37)38)17-16-18-10-7-8-15-22(18)40(33,34)35;;/h4-17H,3H2,1-2H3,(H,33,34,35)(H,36,37,38)(H2,27,28,29,30,31);;/q;2*+1/p-2
• InChIKey: RLBTXKRDUBOKDS-UHFFFAOYSA-L
• XLogP: -2.27
• TPSA: 189.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?

The IUPAC name of disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate (CID 161469454) is disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate.

What is the SMILES notation for disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?

The canonical SMILES for disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate is CCON(C)c1nc(Nc2ccccc2)nc(Nc2cccc(C=Cc3ccccc3S(=O)(=O)[O-])c2S(=O)(=O)[O-])n1.[Na+].[Na+].

What is the InChIKey of disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?

The InChIKey is RLBTXKRDUBOKDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H26N6O7S2.2Na/c1-3-39-32(2)26-30-24(27-20-12-5-4-6-13-20)29-25(31-26)28-21-14-9-11-19(23(21)41(36,37)38)17-16-18-10-7-8-15-22(18)40(33,34)35;;/h4-17H,3H2,1-2H3,(H,33,34,35)(H,36,37,38)(H2,27,28,29,30,31);;/q;2*+1/p-2.

What are the key properties of disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate?

disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate has a molecular weight of 642.63 g/mol, XLogP of -2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[4-anilino-6-[ethoxy(methyl)amino]-1,3,5-triazin-2-yl]amino]-6-[2-(2-sulfonatophenyl)ethenyl]benzenesulfonate is sourced from PubChem (CID 161469454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).