(2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium

C25H44N2O5S — CID 10505041

IUPAC(2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C1CC(c2ccccc2)N1OS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C9H9NO5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-9-6-8(7-4-2-1-3-5-7)10(9)15-16(12,13)14/h5-16H2,1-4H3;1-5,8H,6H2,(H,12,13,14)/q+1;/p-1
InChIKeyRSYGLZOOYLAEQP-UHFFFAOYSA-M
MW484.70 g/mol
LogP5.36
Rot. Bonds15

About (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium

(2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium (PubChem CID 10505041) has the molecular formula C25H44N2O5S and a molecular weight of 484.70 g/mol. Its IUPAC name is (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium.

Molecular Properties

Compound Name(2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium
PubChem CID10505041
Molecular FormulaC25H44N2O5S
Molecular Weight484.70 g/mol
Exact Mass484.30
IUPAC Name(2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C1CC(c2ccccc2)N1OS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C9H9NO5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-9-6-8(7-4-2-1-3-5-7)10(9)15-16(12,13)14/h5-16H2,1-4H3;1-5,8H,6H2,(H,12,13,14)/q+1;/p-1
InChIKeyRSYGLZOOYLAEQP-UHFFFAOYSA-M
XLogP5.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
(2R,6S)-1-pentyl-2,6-diphenylpiperidine
CID 132552857
fluoro sulfate;tetrabutylazanium
CID 87072761
2-phenylethenesulfonate;tetraoctylazanium
CID 118874939
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
bis(dimethyl-octadecyl-phenylazanium);sulfate
CID 67908951
hydrogen sulfate;tetrabutylazanium
CID 520578
sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane
CID 158405215
dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)
CID 66628068
[(2S,5R)-2-[5-(azetidin-3-yloxymethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;(2S,5R)-2-[5-(cyclobutyloxymethyl)-1,3,4-oxadiazol-2-yl]-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium
CID 158716192
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium?
The IUPAC name of (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium (CID 10505041) is (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium.
What is the SMILES notation for (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium?
The canonical SMILES for (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C1CC(c2ccccc2)N1OS(=O)(=O)[O-].
What is the InChIKey of (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium?
The InChIKey is RSYGLZOOYLAEQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C9H9NO5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-9-6-8(7-4-2-1-3-5-7)10(9)15-16(12,13)14/h5-16H2,1-4H3;1-5,8H,6H2,(H,12,13,14)/q+1;/p-1.
What are the key properties of (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium?
(2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium has a molecular weight of 484.70 g/mol, XLogP of 5.36, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-phenylazetidin-1-yl) sulfate;tetrabutylazanium is sourced from PubChem (CID 10505041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).