1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide

C17H36N2O2 — CID 87883041

IUPAC1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide
SMILESCCCCCCCCCCCC(=O)C(N)[N+](C)([O-])CCC
InChIInChI=1S/C17H36N2O2/c1-4-6-7-8-9-10-11-12-13-14-16(20)17(18)19(3,21)15-5-2/h17H,4-15,18H2,1-3H3
InChIKeyILYPKFLQGBAYIW-UHFFFAOYSA-N
MW300.49 g/mol
LogP4.12
Rot. Bonds14

About 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide

1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide (PubChem CID 87883041) has the molecular formula C17H36N2O2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide.

Molecular Properties

Compound Name1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide
PubChem CID87883041
Molecular FormulaC17H36N2O2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Name1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide
SMILESCCCCCCCCCCCC(=O)C(N)[N+](C)([O-])CCC
InChIInChI=1S/C17H36N2O2/c1-4-6-7-8-9-10-11-12-13-14-16(20)17(18)19(3,21)15-5-2/h17H,4-15,18H2,1-3H3
InChIKeyILYPKFLQGBAYIW-UHFFFAOYSA-N
XLogP4.12
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxy-2-oxotricosyl)-dimethyl-propylazanium chloride
CID 88540202
2-amino-1-hydroxyoctadecan-3-one
CID 631
(2S)-1,2-diaminotetradecan-3-one
CID 94859791
2-amino-3-methyldodecan-4-one
CID 116612115
trimethyl-(4-oxo-3-tetradecanoylheptadecyl)azanium
CID 175524922
1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid
CID 146520495
(2R)-2-amino-1-hydroxyoctadecan-3-one;hydrochloride
CID 56846070
15-amino-16-methyltriacontane-14,17-dione
CID 175604628
(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium
CID 87530865
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide?
The IUPAC name of 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide (CID 87883041) is 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide.
What is the SMILES notation for 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide?
The canonical SMILES for 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide is CCCCCCCCCCCC(=O)C(N)[N+](C)([O-])CCC.
What is the InChIKey of 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide?
The InChIKey is ILYPKFLQGBAYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O2/c1-4-6-7-8-9-10-11-12-13-14-16(20)17(18)19(3,21)15-5-2/h17H,4-15,18H2,1-3H3.
What are the key properties of 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide?
1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide has a molecular weight of 300.49 g/mol, XLogP of 4.12, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-methyl-2-oxo-N-propyltridecan-1-amine oxide is sourced from PubChem (CID 87883041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).