disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate

C11H20N6Na2O8S2 — CID 20736509

IUPACdisodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILESO=S(=O)([O-])CCNc1nc(NCCS(=O)(=O)[O-])nc(N(CCO)CCO)n1.[Na+].[Na+]
InChIInChI=1S/C11H22N6O8S2.2Na/c18-5-3-17(4-6-19)11-15-9(12-1-7-26(20,21)22)14-10(16-11)13-2-8-27(23,24)25;;/h18-19H,1-8H2,(H,20,21,22)(H,23,24,25)(H2,12,13,14,15,16);;/q;2*+1/p-2
InChIKeyHSJJYUJUFWEABY-UHFFFAOYSA-L
MW474.43 g/mol
LogP-9.42
Rot. Bonds13

About disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate

disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 20736509) has the molecular formula C11H20N6Na2O8S2 and a molecular weight of 474.43 g/mol. Its IUPAC name is disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

Compound Namedisodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
PubChem CID20736509
Molecular FormulaC11H20N6Na2O8S2
Molecular Weight474.43 g/mol
Exact Mass474.06
IUPAC Namedisodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILESO=S(=O)([O-])CCNc1nc(NCCS(=O)(=O)[O-])nc(N(CCO)CCO)n1.[Na+].[Na+]
InChIInChI=1S/C11H22N6O8S2.2Na/c18-5-3-17(4-6-19)11-15-9(12-1-7-26(20,21)22)14-10(16-11)13-2-8-27(23,24)25;;/h18-19H,1-8H2,(H,20,21,22)(H,23,24,25)(H2,12,13,14,15,16);;/q;2*+1/p-2
InChIKeyHSJJYUJUFWEABY-UHFFFAOYSA-L
XLogP-9.42
TPSA220.83 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 5-9.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The IUPAC name of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 20736509) is disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate.
What is the SMILES notation for disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The canonical SMILES for disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate is O=S(=O)([O-])CCNc1nc(NCCS(=O)(=O)[O-])nc(N(CCO)CCO)n1.[Na+].[Na+].
What is the InChIKey of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The InChIKey is HSJJYUJUFWEABY-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H22N6O8S2.2Na/c18-5-3-17(4-6-19)11-15-9(12-1-7-26(20,21)22)14-10(16-11)13-2-8-27(23,24)25;;/h18-19H,1-8H2,(H,20,21,22)(H,23,24,25)(H2,12,13,14,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 474.43 g/mol, XLogP of -9.42, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 20736509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).