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

C11H20N6Na2O5S — CID 167346557

IUPACdisodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILES[CH2-]CNc1nc(NCCS(=O)(=O)[O-])nc(N(CCO)CCO)n1.[Na+].[Na+]
InChIInChI=1S/C11H21N6O5S.2Na/c1-2-12-9-14-10(13-3-8-23(20,21)22)16-11(15-9)17(4-6-18)5-7-19;;/h18-19H,1-8H2,(H,20,21,22)(H2,12,13,14,15,16);;/q-1;2*+1/p-1
InChIKeySANWRDXZXOHDLK-UHFFFAOYSA-M
MW394.37 g/mol
LogP-8.13
Rot. Bonds11

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

disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate (PubChem CID 167346557) has the molecular formula C11H20N6Na2O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate.

Molecular Properties

Compound Namedisodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
PubChem CID167346557
Molecular FormulaC11H20N6Na2O5S
Molecular Weight394.37 g/mol
Exact Mass394.10
IUPAC Namedisodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate
SMILES[CH2-]CNc1nc(NCCS(=O)(=O)[O-])nc(N(CCO)CCO)n1.[Na+].[Na+]
InChIInChI=1S/C11H21N6O5S.2Na/c1-2-12-9-14-10(13-3-8-23(20,21)22)16-11(15-9)17(4-6-18)5-7-19;;/h18-19H,1-8H2,(H,20,21,22)(H2,12,13,14,15,16);;/q-1;2*+1/p-1
InChIKeySANWRDXZXOHDLK-UHFFFAOYSA-M
XLogP-8.13
TPSA163.63 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 5-8.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The IUPAC name of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate (CID 167346557) is disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate.
What is the SMILES notation for disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The canonical SMILES for disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate is [CH2-]CNc1nc(NCCS(=O)(=O)[O-])nc(N(CCO)CCO)n1.[Na+].[Na+].
What is the InChIKey of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
The InChIKey is SANWRDXZXOHDLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N6O5S.2Na/c1-2-12-9-14-10(13-3-8-23(20,21)22)16-11(15-9)17(4-6-18)5-7-19;;/h18-19H,1-8H2,(H,20,21,22)(H2,12,13,14,15,16);;/q-1;2*+1/p-1.
What are the key properties of disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate?
disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate has a molecular weight of 394.37 g/mol, XLogP of -8.13, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonate is sourced from PubChem (CID 167346557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).