3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium

C25H51N2O3+ — CID 118501458

IUPAC3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OC
InChIInChI=1S/C25H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30-4/h5-23H2,1-4H3/p+1
InChIKeyUYQPGAGRICXJHO-UHFFFAOYSA-O
MW427.69 g/mol
LogP5.61
Rot. Bonds21

About 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium

3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium (PubChem CID 118501458) has the molecular formula C25H51N2O3+ and a molecular weight of 427.69 g/mol. Its IUPAC name is 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium.

Molecular Properties

Compound Name3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
PubChem CID118501458
Molecular FormulaC25H51N2O3+
Molecular Weight427.69 g/mol
Exact Mass427.39
IUPAC Name3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OC
InChIInChI=1S/C25H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30-4/h5-23H2,1-4H3/p+1
InChIKeyUYQPGAGRICXJHO-UHFFFAOYSA-O
XLogP5.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.69
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
(2-methoxy-2-oxoethyl)-dimethyl-tetradecylazanium
CID 12573214
dodecyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 12573210
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 4-(tridecanoylamino)butanoate
CID 101398455
3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride
CID 131635385

Frequently Asked Questions

What is the IUPAC name of 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium?
The IUPAC name of 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium (CID 118501458) is 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium.
What is the SMILES notation for 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium?
The canonical SMILES for 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium is CCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)OC.
What is the InChIKey of 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium?
The InChIKey is UYQPGAGRICXJHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H50N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(28)26-21-19-22-27(2,3)23-25(29)30-4/h5-23H2,1-4H3/p+1.
What are the key properties of 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium?
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium has a molecular weight of 427.69 g/mol, XLogP of 5.61, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium is sourced from PubChem (CID 118501458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).