trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate

C21H27N12Na3O10S2 — CID 21351722

IUPACtrisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESO=C([O-])c1cc(Nc2nc(NCCO)nc(NCCS(=O)(=O)[O-])n2)ccc1Nc1nc(NCCO)nc(NCCS(=O)(=O)[O-])n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H30N12O10S2.3Na/c34-7-3-22-16-28-18(24-5-9-44(38,39)40)31-20(30-16)26-12-1-2-14(13(11-12)15(36)37)27-21-32-17(23-4-8-35)29-19(33-21)25-6-10-45(41,42)43;;;/h1-2,11,34-35H,3-10H2,(H,36,37)(H,38,39,40)(H,41,42,43)(H3,22,24,26,28,30,31)(H3,23,25,27,29,32,33);;;/q;3*+1/p-3
InChIKeyWINRBDKBOKLLTR-UHFFFAOYSA-K
MW740.62 g/mol
LogP-12.36
Rot. Bonds19

About trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate

trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 21351722) has the molecular formula C21H27N12Na3O10S2 and a molecular weight of 740.62 g/mol. Its IUPAC name is trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nametrisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID21351722
Molecular FormulaC21H27N12Na3O10S2
Molecular Weight740.62 g/mol
Exact Mass740.11
IUPAC Nametrisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESO=C([O-])c1cc(Nc2nc(NCCO)nc(NCCS(=O)(=O)[O-])n2)ccc1Nc1nc(NCCO)nc(NCCS(=O)(=O)[O-])n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H30N12O10S2.3Na/c34-7-3-22-16-28-18(24-5-9-44(38,39)40)31-20(30-16)26-12-1-2-14(13(11-12)15(36)37)27-21-32-17(23-4-8-35)29-19(33-21)25-6-10-45(41,42)43;;;/h1-2,11,34-35H,3-10H2,(H,36,37)(H,38,39,40)(H,41,42,43)(H3,22,24,26,28,30,31)(H3,23,25,27,29,32,33);;;/q;3*+1/p-3
InChIKeyWINRBDKBOKLLTR-UHFFFAOYSA-K
XLogP-12.36
TPSA344.51 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.62
LogP ≤ 5-12.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate (CID 21351722) is trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate is O=C([O-])c1cc(Nc2nc(NCCO)nc(NCCS(=O)(=O)[O-])n2)ccc1Nc1nc(NCCO)nc(NCCS(=O)(=O)[O-])n1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is WINRBDKBOKLLTR-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H30N12O10S2.3Na/c34-7-3-22-16-28-18(24-5-9-44(38,39)40)31-20(30-16)26-12-1-2-14(13(11-12)15(36)37)27-21-32-17(23-4-8-35)29-19(33-21)25-6-10-45(41,42)43;;;/h1-2,11,34-35H,3-10H2,(H,36,37)(H,38,39,40)(H,41,42,43)(H3,22,24,26,28,30,31)(H3,23,25,27,29,32,33);;;/q;3*+1/p-3.
What are the key properties of trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate?
trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 740.62 g/mol, XLogP of -12.36, 19 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2,5-bis[[4-(2-hydroxyethylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 21351722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).