lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

C21H30LiN11O7S — CID 59172518

About lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate

lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 59172518) has the molecular formula C21H30LiN11O7S and a molecular weight of 587.55 g/mol. Its IUPAC name is lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

• Compound Name: lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• PubChem CID: 59172518
• Molecular Formula: C21H30LiN11O7S
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.22
• IUPAC Name: lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
• SMILES: CCNC(O)Oc1nc(C)nc(Nc2ccc(Nc3nc(NCCS(=O)(=O)[O-])nc(NCC(O)CO)n3)cc2)n1.[Li+]
• InChI: InChI=1S/C21H31N11O7S.Li/c1-3-22-21(35)39-20-26-12(2)25-18(32-20)27-13-4-6-14(7-5-13)28-19-30-16(23-8-9-40(36,37)38)29-17(31-19)24-10-15(34)11-33;/h4-7,15,21-22,33-35H,3,8-11H2,1-2H3,(H,36,37,38)(H,25,26,27,32)(H3,23,24,28,29,30,31);/q;+1/p-1
• InChIKey: RDYQHZZJYBXPSE-UHFFFAOYSA-M
• XLogP: -4.16
• TPSA: 264.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The IUPAC name of lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 59172518) is lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate.

What is the SMILES notation for lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The canonical SMILES for lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is CCNC(O)Oc1nc(C)nc(Nc2ccc(Nc3nc(NCCS(=O)(=O)[O-])nc(NCC(O)CO)n3)cc2)n1.[Li+].

What is the InChIKey of lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

The InChIKey is RDYQHZZJYBXPSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31N11O7S.Li/c1-3-22-21(35)39-20-26-12(2)25-18(32-20)27-13-4-6-14(7-5-13)28-19-30-16(23-8-9-40(36,37)38)29-17(31-19)24-10-15(34)11-33;/h4-7,15,21-22,33-35H,3,8-11H2,1-2H3,(H,36,37,38)(H,25,26,27,32)(H3,23,24,28,29,30,31);/q;+1/p-1.

What are the key properties of lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate?

lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 587.55 g/mol, XLogP of -4.16, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[[4-(2,3-dihydroxypropylamino)-6-[4-[[4-[ethylamino(hydroxy)methoxy]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 59172518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).