dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate

C9H16Li2N6O4S — CID 167346541

IUPACdilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILES[CH2-]CNc1nc(NCCO)nc(NCCS(=O)(=O)[O-])n1.[Li+].[Li+]
InChIInChI=1S/C9H17N6O4S.2Li/c1-2-10-7-13-8(11-3-5-16)15-9(14-7)12-4-6-20(17,18)19;;/h16H,1-6H2,(H,17,18,19)(H3,10,11,12,13,14,15);;/q-1;2*+1/p-1
InChIKeyLDLARXDKODQPED-UHFFFAOYSA-M
MW318.21 g/mol
LogP-7.51
Rot. Bonds9

About dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate

dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 167346541) has the molecular formula C9H16Li2N6O4S and a molecular weight of 318.21 g/mol. Its IUPAC name is dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

Compound Namedilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
PubChem CID167346541
Molecular FormulaC9H16Li2N6O4S
Molecular Weight318.21 g/mol
Exact Mass318.13
IUPAC Namedilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILES[CH2-]CNc1nc(NCCO)nc(NCCS(=O)(=O)[O-])n1.[Li+].[Li+]
InChIInChI=1S/C9H17N6O4S.2Li/c1-2-10-7-13-8(11-3-5-16)15-9(14-7)12-4-6-20(17,18)19;;/h16H,1-6H2,(H,17,18,19)(H3,10,11,12,13,14,15);;/q-1;2*+1/p-1
InChIKeyLDLARXDKODQPED-UHFFFAOYSA-M
XLogP-7.51
TPSA152.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 5-7.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The IUPAC name of dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 167346541) is dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate.
What is the SMILES notation for dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The canonical SMILES for dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate is [CH2-]CNc1nc(NCCO)nc(NCCS(=O)(=O)[O-])n1.[Li+].[Li+].
What is the InChIKey of dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The InChIKey is LDLARXDKODQPED-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N6O4S.2Li/c1-2-10-7-13-8(11-3-5-16)15-9(14-7)12-4-6-20(17,18)19;;/h16H,1-6H2,(H,17,18,19)(H3,10,11,12,13,14,15);;/q-1;2*+1/p-1.
What are the key properties of dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 318.21 g/mol, XLogP of -7.51, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 167346541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).