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

C24H40N2O5 — CID 44663736

IUPAC3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESCc1ccc(C(CCNCCC[NH+](C)C)C2CCOC(C)(C)C2)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C22H38N2O.C2H2O4/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20;3-1(4)2(5)6/h7-10,20-21,23H,6,11-17H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyQJMXJTJCOVYZSD-UHFFFAOYSA-N
MW436.59 g/mol
LogP0.62
Rot. Bonds9

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

3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate (PubChem CID 44663736) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is 3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate
PubChem CID44663736
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESCc1ccc(C(CCNCCC[NH+](C)C)C2CCOC(C)(C)C2)cc1.O=C([O-])C(=O)O
InChIInChI=1S/C22H38N2O.C2H2O4/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20;3-1(4)2(5)6/h7-10,20-21,23H,6,11-17H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyQJMXJTJCOVYZSD-UHFFFAOYSA-N
XLogP0.62
TPSA103.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 50.62
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 3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate (CID 44663736) is 3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate is Cc1ccc(C(CCNCCC[NH+](C)C)C2CCOC(C)(C)C2)cc1.O=C([O-])C(=O)O.
What is the InChIKey of 3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is QJMXJTJCOVYZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O.C2H2O4/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20;3-1(4)2(5)6/h7-10,20-21,23H,6,11-17H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate?
3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 436.59 g/mol, XLogP of 0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44663736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).