2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate

C28H56N2O5 — CID 91094979

IUPAC2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H42N2O3.C7H14O2/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26;1-5-7(2,3)6(8)9-4/h4-19H2,1-3H3,(H-,22,24,25,26);5H2,1-4H3
InChIKeyLSARSPKNTCOSFY-UHFFFAOYSA-N
MW500.77 g/mol
LogP4.62
Rot. Bonds20

About 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate

2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate (PubChem CID 91094979) has the molecular formula C28H56N2O5 and a molecular weight of 500.77 g/mol. Its IUPAC name is 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate
PubChem CID91094979
Molecular FormulaC28H56N2O5
Molecular Weight500.77 g/mol
Exact Mass500.42
IUPAC Name2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C21H42N2O3.C7H14O2/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26;1-5-7(2,3)6(8)9-4/h4-19H2,1-3H3,(H-,22,24,25,26);5H2,1-4H3
InChIKeyLSARSPKNTCOSFY-UHFFFAOYSA-N
XLogP4.62
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.77
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
2-[3-(11-decylsulfanylundecanoylamino)propyl-dimethylazaniumyl]acetate
CID 139603346
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
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
2-[3-(6-fluorodecanoylamino)propyl-dimethylazaniumyl]acetate
CID 177439210
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate (CID 91094979) is 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate?
The InChIKey is LSARSPKNTCOSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O3.C7H14O2/c1-4-5-6-7-8-9-10-11-12-13-14-16-20(24)22-17-15-18-23(2,3)19-21(25)26;1-5-7(2,3)6(8)9-4/h4-19H2,1-3H3,(H-,22,24,25,26);5H2,1-4H3.
What are the key properties of 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate?
2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate has a molecular weight of 500.77 g/mol, XLogP of 4.62, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]acetate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 91094979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).