2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol

C11H20N5O3S+ — CID 58743536

IUPAC2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol
SMILESCc1nc(C)nc([N+]2(CCO)CCNS(=O)(=O)C2C)n1
InChIInChI=1S/C11H20N5O3S/c1-8-13-9(2)15-11(14-8)16(6-7-17)5-4-12-20(18,19)10(16)3/h10,12,17H,4-7H2,1-3H3/q+1
InChIKeyUCWBOOHQIPUZPA-UHFFFAOYSA-N
MW302.38 g/mol
LogP-0.93
Rot. Bonds3

About 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol

2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol (PubChem CID 58743536) has the molecular formula C11H20N5O3S+ and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol.

Molecular Properties

Compound Name2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol
PubChem CID58743536
Molecular FormulaC11H20N5O3S+
Molecular Weight302.38 g/mol
Exact Mass302.13
IUPAC Name2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol
SMILESCc1nc(C)nc([N+]2(CCO)CCNS(=O)(=O)C2C)n1
InChIInChI=1S/C11H20N5O3S/c1-8-13-9(2)15-11(14-8)16(6-7-17)5-4-12-20(18,19)10(16)3/h10,12,17H,4-7H2,1-3H3/q+1
InChIKeyUCWBOOHQIPUZPA-UHFFFAOYSA-N
XLogP-0.93
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol?
The IUPAC name of 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol (CID 58743536) is 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol.
What is the SMILES notation for 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol?
The canonical SMILES for 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol is Cc1nc(C)nc([N+]2(CCO)CCNS(=O)(=O)C2C)n1.
What is the InChIKey of 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol?
The InChIKey is UCWBOOHQIPUZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N5O3S/c1-8-13-9(2)15-11(14-8)16(6-7-17)5-4-12-20(18,19)10(16)3/h10,12,17H,4-7H2,1-3H3/q+1.
What are the key properties of 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol?
2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol has a molecular weight of 302.38 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-6-methyl-1,1-dioxo-1,2,5-thiadiazinan-5-ium-5-yl]ethanol is sourced from PubChem (CID 58743536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).