(1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium

C21H45N2O2+ — CID 159670547

IUPAC(1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium
SMILESCCCCCCCCCCCC(=O)C(C)(CCCN)O[N+](C)(C)CC
InChIInChI=1S/C21H45N2O2/c1-6-8-9-10-11-12-13-14-15-17-20(24)21(3,18-16-19-22)25-23(4,5)7-2/h6-19,22H2,1-5H3/q+1
InChIKeyVPPNTSFAJGTHOA-UHFFFAOYSA-N
MW357.60 g/mol
LogP5.00
Rot. Bonds17

About (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium

(1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium (PubChem CID 159670547) has the molecular formula C21H45N2O2+ and a molecular weight of 357.60 g/mol. Its IUPAC name is (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium.

Molecular Properties

Compound Name(1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium
PubChem CID159670547
Molecular FormulaC21H45N2O2+
Molecular Weight357.60 g/mol
Exact Mass357.35
IUPAC Name(1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium
SMILESCCCCCCCCCCCC(=O)C(C)(CCCN)O[N+](C)(C)CC
InChIInChI=1S/C21H45N2O2/c1-6-8-9-10-11-12-13-14-15-17-20(24)21(3,18-16-19-22)25-23(4,5)7-2/h6-19,22H2,1-5H3/q+1
InChIKeyVPPNTSFAJGTHOA-UHFFFAOYSA-N
XLogP5.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium?
The IUPAC name of (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium (CID 159670547) is (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium.
What is the SMILES notation for (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium?
The canonical SMILES for (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium is CCCCCCCCCCCC(=O)C(C)(CCCN)O[N+](C)(C)CC.
What is the InChIKey of (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium?
The InChIKey is VPPNTSFAJGTHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N2O2/c1-6-8-9-10-11-12-13-14-15-17-20(24)21(3,18-16-19-22)25-23(4,5)7-2/h6-19,22H2,1-5H3/q+1.
What are the key properties of (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium?
(1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium has a molecular weight of 357.60 g/mol, XLogP of 5.00, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-methyl-5-oxohexadecan-4-yl)oxy-ethyl-dimethylazanium is sourced from PubChem (CID 159670547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).