2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid

C10H19N5O6S2 — CID 59836703

IUPAC2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid
SMILESCc1nc(C)nc(N(CCO)CCNS(=O)(=O)CS(=O)(=O)O)n1
InChIInChI=1S/C10H19N5O6S2/c1-8-12-9(2)14-10(13-8)15(5-6-16)4-3-11-22(17,18)7-23(19,20)21/h11,16H,3-7H2,1-2H3,(H,19,20,21)
InChIKeyRFHJEEMOUIDRTP-UHFFFAOYSA-N
MW369.43 g/mol
LogP-1.95
Rot. Bonds9

About 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid

2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid (PubChem CID 59836703) has the molecular formula C10H19N5O6S2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid.

Molecular Properties

Compound Name2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid
PubChem CID59836703
Molecular FormulaC10H19N5O6S2
Molecular Weight369.43 g/mol
Exact Mass369.08
IUPAC Name2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid
SMILESCc1nc(C)nc(N(CCO)CCNS(=O)(=O)CS(=O)(=O)O)n1
InChIInChI=1S/C10H19N5O6S2/c1-8-12-9(2)14-10(13-8)15(5-6-16)4-3-11-22(17,18)7-23(19,20)21/h11,16H,3-7H2,1-2H3,(H,19,20,21)
InChIKeyRFHJEEMOUIDRTP-UHFFFAOYSA-N
XLogP-1.95
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid?
The IUPAC name of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid (CID 59836703) is 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid.
What is the SMILES notation for 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid?
The canonical SMILES for 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid is Cc1nc(C)nc(N(CCO)CCNS(=O)(=O)CS(=O)(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid?
The InChIKey is RFHJEEMOUIDRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O6S2/c1-8-12-9(2)14-10(13-8)15(5-6-16)4-3-11-22(17,18)7-23(19,20)21/h11,16H,3-7H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid?
2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid has a molecular weight of 369.43 g/mol, XLogP of -1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-1,3,5-triazin-2-yl)-(2-hydroxyethyl)amino]ethylsulfamoylmethanesulfonic acid is sourced from PubChem (CID 59836703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).