4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C19H23N7O7S2 — CID 59310172

About 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 59310172) has the molecular formula C19H23N7O7S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 59310172
• Molecular Formula: C19H23N7O7S2
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.11
• IUPAC Name: 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: NCCNc1nc(Nc2cc(S(=O)(=O)O)cc3cccc(SOOO)c23)nc(N2CCOCC2)n1
• InChI: InChI=1S/C19H23N7O7S2/c20-4-5-21-17-23-18(25-19(24-17)26-6-8-31-9-7-26)22-14-11-13(35(28,29)30)10-12-2-1-3-15(16(12)14)34-33-32-27/h1-3,10-11,27H,4-9,20H2,(H,28,29,30)(H2,21,22,23,24,25)
• InChIKey: SATHYHCCFMDDTJ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 194.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 59310172) is 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is NCCNc1nc(Nc2cc(S(=O)(=O)O)cc3cccc(SOOO)c23)nc(N2CCOCC2)n1.

What is the InChIKey of 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is SATHYHCCFMDDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O7S2/c20-4-5-21-17-23-18(25-19(24-17)26-6-8-31-9-7-26)22-14-11-13(35(28,29)30)10-12-2-1-3-15(16(12)14)34-33-32-27/h1-3,10-11,27H,4-9,20H2,(H,28,29,30)(H2,21,22,23,24,25).

What are the key properties of 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 525.57 g/mol, XLogP of 1.65, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-aminoethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-5-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 59310172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).