amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

C20H29N11O5S — CID 59172520

About amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 59172520) has the molecular formula C20H29N11O5S and a molecular weight of 535.59 g/mol. Its IUPAC name is amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

• Compound Name: amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• PubChem CID: 59172520
• Molecular Formula: C20H29N11O5S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.21
• IUPAC Name: amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• SMILES: Cc1nc(C)nc(Nc2cccc(Nc3nc(NCCS(=O)(=O)ON)nc(N(CCO)CCO)n3)c2)n1
• InChI: InChI=1S/C20H29N11O5S/c1-13-23-14(2)25-18(24-13)26-15-4-3-5-16(12-15)27-19-28-17(22-6-11-37(34,35)36-21)29-20(30-19)31(7-9-32)8-10-33/h3-5,12,32-33H,6-11,21H2,1-2H3,(H,23,24,25,26)(H2,22,27,28,29,30)
• InChIKey: RXTLVJPDJMHVGM-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 226.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The IUPAC name of amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 59172520) is amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

What is the SMILES notation for amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The canonical SMILES for amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is Cc1nc(C)nc(Nc2cccc(Nc3nc(NCCS(=O)(=O)ON)nc(N(CCO)CCO)n3)c2)n1.

What is the InChIKey of amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The InChIKey is RXTLVJPDJMHVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N11O5S/c1-13-23-14(2)25-18(24-13)26-15-4-3-5-16(12-15)27-19-28-17(22-6-11-37(34,35)36-21)29-20(30-19)31(7-9-32)8-10-33/h3-5,12,32-33H,6-11,21H2,1-2H3,(H,23,24,25,26)(H2,22,27,28,29,30).

What are the key properties of amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 535.59 g/mol, XLogP of -0.42, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 59172520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).