sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate

C16H24N7NaO5S — CID 20736517

About sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate

sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate (PubChem CID 20736517) has the molecular formula C16H24N7NaO5S and a molecular weight of 449.47 g/mol. Its IUPAC name is sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate
• PubChem CID: 20736517
• Molecular Formula: C16H24N7NaO5S
• Molecular Weight: 449.47 g/mol
• Exact Mass: 449.15
• IUPAC Name: sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate
• SMILES: Nc1cccc(Nc2nc(NCCCS(=O)(=O)[O-])nc(N(CCO)CCO)n2)c1.[Na+]
• InChI: InChI=1S/C16H25N7O5S.Na/c17-12-3-1-4-13(11-12)19-15-20-14(18-5-2-10-29(26,27)28)21-16(22-15)23(6-8-24)7-9-25;/h1,3-4,11,24-25H,2,5-10,17H2,(H,26,27,28)(H2,18,19,20,21,22);/q;+1/p-1
• InChIKey: JIHUERUMOFBPEI-UHFFFAOYSA-M
• XLogP: -3.66
• TPSA: 189.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.47
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate?

The IUPAC name of sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate (CID 20736517) is sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate?

The canonical SMILES for sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate is Nc1cccc(Nc2nc(NCCCS(=O)(=O)[O-])nc(N(CCO)CCO)n2)c1.[Na+].

What is the InChIKey of sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate?

The InChIKey is JIHUERUMOFBPEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25N7O5S.Na/c17-12-3-1-4-13(11-12)19-15-20-14(18-5-2-10-29(26,27)28)21-16(22-15)23(6-8-24)7-9-25;/h1,3-4,11,24-25H,2,5-10,17H2,(H,26,27,28)(H2,18,19,20,21,22);/q;+1/p-1.

What are the key properties of sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate?

sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate has a molecular weight of 449.47 g/mol, XLogP of -3.66, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[4-(3-aminoanilino)-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]propane-1-sulfonate is sourced from PubChem (CID 20736517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).