diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium

C19H32NO2+ — CID 101287014

IUPACdiethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
SMILESCCC(C)C(C(=O)OC(C)[N+](C)(CC)CC)c1ccccc1
InChIInChI=1S/C19H32NO2/c1-7-15(4)18(17-13-11-10-12-14-17)19(21)22-16(5)20(6,8-2)9-3/h10-16,18H,7-9H2,1-6H3/q+1
InChIKeyDRAGPVNMIKEWRJ-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.19
Rot. Bonds8

About diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium

diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium (PubChem CID 101287014) has the molecular formula C19H32NO2+ and a molecular weight of 306.47 g/mol. Its IUPAC name is diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
PubChem CID101287014
Molecular FormulaC19H32NO2+
Molecular Weight306.47 g/mol
Exact Mass306.24
IUPAC Namediethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
SMILESCCC(C)C(C(=O)OC(C)[N+](C)(CC)CC)c1ccccc1
InChIInChI=1S/C19H32NO2/c1-7-15(4)18(17-13-11-10-12-14-17)19(21)22-16(5)20(6,8-2)9-3/h10-16,18H,7-9H2,1-6H3/q+1
InChIKeyDRAGPVNMIKEWRJ-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diethyl-methyl-[2-[(2R,3R)-3-methyl-2-phenylpentanoyl]oxyethyl]azanium
CID 38989053
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772782
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 8970674
(4,6-diamino-1,3,5-triazin-2-yl)methyl 3-methyl-2-phenylpentanoate
CID 45351361
5-methyl-4-phenylhept-1-yn-3-one
CID 114978498
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772337
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 55422375
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 46622818
diethyl-(2-hydroxyethyl)-methylazanium;3-methyl-2-phenylpentanoate;bromide
CID 23616347
[2-(carbamoylamino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772578
3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
CID 63750151

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium?
The IUPAC name of diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium (CID 101287014) is diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium.
What is the SMILES notation for diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium?
The canonical SMILES for diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium is CCC(C)C(C(=O)OC(C)[N+](C)(CC)CC)c1ccccc1.
What is the InChIKey of diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium?
The InChIKey is DRAGPVNMIKEWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO2/c1-7-15(4)18(17-13-11-10-12-14-17)19(21)22-16(5)20(6,8-2)9-3/h10-16,18H,7-9H2,1-6H3/q+1.
What are the key properties of diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium?
diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium has a molecular weight of 306.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[1-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium is sourced from PubChem (CID 101287014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).