2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C11H22N6O5S — CID 167346558

IUPAC2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCCNc1nc(NCCS(=O)(=O)O)nc(N(CCO)CCO)n1
InChIInChI=1S/C11H22N6O5S/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,2-8H2,1H3,(H,20,21,22)(H2,12,13,14,15,16)
InChIKeyMXAJAQQZFYHWCS-UHFFFAOYSA-N
MW350.40 g/mol
LogP-1.61
Rot. Bonds11

About 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 167346558) has the molecular formula C11H22N6O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID167346558
Molecular FormulaC11H22N6O5S
Molecular Weight350.40 g/mol
Exact Mass350.14
IUPAC Name2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCCNc1nc(NCCS(=O)(=O)O)nc(N(CCO)CCO)n1
InChIInChI=1S/C11H22N6O5S/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,2-8H2,1H3,(H,20,21,22)(H2,12,13,14,15,16)
InChIKeyMXAJAQQZFYHWCS-UHFFFAOYSA-N
XLogP-1.61
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid with MolForge

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Related Compounds

2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]-propylamino]ethanol
CID 80796567
sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride
CID 173393029
2-[[4-[bis(2-hydroxyethyl)amino]-6-(2,2-dibutylhydrazinyl)-1,3,5-triazin-2-yl]amino]ethanol
CID 67122999
sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol
CID 119057831
2-[[4-(2-aminoethylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
CID 59787566
6-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]hexan-1-ol
CID 107855279
2-[[6-(ethylamino)-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(2-hydroxyethyl)amino]ethanol
CID 59525138
2-[[4-amino-6-[2-hydroxyethyl(propyl)amino]-1,3,5-triazin-2-yl]amino]ethanol
CID 68587317
2-[[4-amino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethanol
CID 19611874
2-[butyl-[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 80809793
amino 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonate
CID 59172520
2-[butyl-[4-(ethylamino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]ethanol
CID 80779235

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 167346558) is 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is CCNc1nc(NCCS(=O)(=O)O)nc(N(CCO)CCO)n1.
What is the InChIKey of 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is MXAJAQQZFYHWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6O5S/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,2-8H2,1H3,(H,20,21,22)(H2,12,13,14,15,16).
What are the key properties of 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 350.40 g/mol, XLogP of -1.61, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(2-hydroxyethyl)amino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 167346558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).