2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate

C23H38N2O5 — CID 44663755

IUPAC2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCNCCC(Cc1ccccc1)C1CCOC(C)(C)C1.O=C([O-])C(=O)O
InChIInChI=1S/C21H36N2O.C2H2O4/c1-21(2)17-20(11-15-24-21)19(10-12-22-13-14-23(3)4)16-18-8-6-5-7-9-18;3-1(4)2(5)6/h5-9,19-20,22H,10-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyPTOUQLWLHOPFFC-UHFFFAOYSA-N
MW422.57 g/mol
LogP-0.00
Rot. Bonds9

About 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate

2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate (PubChem CID 44663755) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
PubChem CID44663755
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Name2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCNCCC(Cc1ccccc1)C1CCOC(C)(C)C1.O=C([O-])C(=O)O
InChIInChI=1S/C21H36N2O.C2H2O4/c1-21(2)17-20(11-15-24-21)19(10-12-22-13-14-23(3)4)16-18-8-6-5-7-9-18;3-1(4)2(5)6/h5-9,19-20,22H,10-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyPTOUQLWLHOPFFC-UHFFFAOYSA-N
XLogP-0.00
TPSA103.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate (CID 44663755) is 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate is C[NH+](C)CCNCCC(Cc1ccccc1)C1CCOC(C)(C)C1.O=C([O-])C(=O)O.
What is the InChIKey of 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is PTOUQLWLHOPFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O.C2H2O4/c1-21(2)17-20(11-15-24-21)19(10-12-22-13-14-23(3)4)16-18-8-6-5-7-9-18;3-1(4)2(5)6/h5-9,19-20,22H,10-17H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 422.57 g/mol, XLogP of -0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44663755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).