6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane

C24H29N7O6S2 — CID 143554824

About 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane

6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane (PubChem CID 143554824) has the molecular formula C24H29N7O6S2 and a molecular weight of 575.67 g/mol. Its IUPAC name is 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane.

Molecular Properties

• Compound Name: 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane
• PubChem CID: 143554824
• Molecular Formula: C24H29N7O6S2
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.16
• IUPAC Name: 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane
• SMILES: CC.Cc1cc(Nc2nc(NCCN)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)cc2ccc(S(=O)(=O)O)cc12
• InChI: InChI=1S/C22H23N7O6S2.C2H6/c1-13-10-16(11-14-2-5-18(12-19(13)14)37(33,34)35)26-22-28-20(24-9-8-23)27-21(29-22)25-15-3-6-17(7-4-15)36(30,31)32;1-2/h2-7,10-12H,8-9,23H2,1H3,(H,30,31,32)(H,33,34,35)(H3,24,25,26,27,28,29);1-2H3
• InChIKey: WQOGHBBEJWKYSL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 209.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane?

The IUPAC name of 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane (CID 143554824) is 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane.

What is the SMILES notation for 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane?

The canonical SMILES for 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane is CC.Cc1cc(Nc2nc(NCCN)nc(Nc3ccc(S(=O)(=O)O)cc3)n2)cc2ccc(S(=O)(=O)O)cc12.

What is the InChIKey of 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane?

The InChIKey is WQOGHBBEJWKYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O6S2.C2H6/c1-13-10-16(11-14-2-5-18(12-19(13)14)37(33,34)35)26-22-28-20(24-9-8-23)27-21(29-22)25-15-3-6-17(7-4-15)36(30,31)32;1-2/h2-7,10-12H,8-9,23H2,1H3,(H,30,31,32)(H,33,34,35)(H3,24,25,26,27,28,29);1-2H3.

What are the key properties of 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane?

6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane has a molecular weight of 575.67 g/mol, XLogP of 3.71, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane is sourced from PubChem (CID 143554824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).