(2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium

C11H25N2O4S+ — CID 91102271

IUPAC(2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium
SMILESCCCS(=O)(=O)NCCC[N+](C)(C)CC(=O)OC
InChIInChI=1S/C11H25N2O4S/c1-5-9-18(15,16)12-7-6-8-13(2,3)10-11(14)17-4/h12H,5-10H2,1-4H3/q+1
InChIKeyPRCKXLIRZVITET-UHFFFAOYSA-N
MW281.40 g/mol
LogP-0.04
Rot. Bonds9

About (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium

(2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium (PubChem CID 91102271) has the molecular formula C11H25N2O4S+ and a molecular weight of 281.40 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium
PubChem CID91102271
Molecular FormulaC11H25N2O4S+
Molecular Weight281.40 g/mol
Exact Mass281.15
IUPAC Name(2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium
SMILESCCCS(=O)(=O)NCCC[N+](C)(C)CC(=O)OC
InChIInChI=1S/C11H25N2O4S/c1-5-9-18(15,16)12-7-6-8-13(2,3)10-11(14)17-4/h12H,5-10H2,1-4H3/q+1
InChIKeyPRCKXLIRZVITET-UHFFFAOYSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium?
The IUPAC name of (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium (CID 91102271) is (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium.
What is the SMILES notation for (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium?
The canonical SMILES for (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium is CCCS(=O)(=O)NCCC[N+](C)(C)CC(=O)OC.
What is the InChIKey of (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium?
The InChIKey is PRCKXLIRZVITET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N2O4S/c1-5-9-18(15,16)12-7-6-8-13(2,3)10-11(14)17-4/h12H,5-10H2,1-4H3/q+1.
What are the key properties of (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium?
(2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium has a molecular weight of 281.40 g/mol, XLogP of -0.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl)-dimethyl-[3-(propylsulfonylamino)propyl]azanium is sourced from PubChem (CID 91102271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).