1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid

C23H50N2O3 — CID 146520495

IUPAC1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid
SMILESCCC(N)[N+](C)(C)[O-].CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C5H14N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5(6)7(2,3)8/h2-17H2,1H3,(H,19,20);5H,4,6H2,1-3H3
InChIKeyHRQJDJOZJKRSGF-UHFFFAOYSA-N
MW402.66 g/mol
LogP6.59
Rot. Bonds18

About 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid

1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid (PubChem CID 146520495) has the molecular formula C23H50N2O3 and a molecular weight of 402.66 g/mol. Its IUPAC name is 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid.

Molecular Properties

Compound Name1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid
PubChem CID146520495
Molecular FormulaC23H50N2O3
Molecular Weight402.66 g/mol
Exact Mass402.38
IUPAC Name1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid
SMILESCCC(N)[N+](C)(C)[O-].CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C5H14N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5(6)7(2,3)8/h2-17H2,1H3,(H,19,20);5H,4,6H2,1-3H3
InChIKeyHRQJDJOZJKRSGF-UHFFFAOYSA-N
XLogP6.59
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 56.59
H-Bond Donors ≤ 52
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

CID 87085873
CID 87085873
CID 131879408
CID 131879408
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid?
The IUPAC name of 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid (CID 146520495) is 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid.
What is the SMILES notation for 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid?
The canonical SMILES for 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid is CCC(N)[N+](C)(C)[O-].CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid?
The InChIKey is HRQJDJOZJKRSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C5H14N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-5(6)7(2,3)8/h2-17H2,1H3,(H,19,20);5H,4,6H2,1-3H3.
What are the key properties of 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid?
1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid has a molecular weight of 402.66 g/mol, XLogP of 6.59, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N,N-dimethylpropan-1-amine oxide;octadecanoic acid is sourced from PubChem (CID 146520495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).