2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate

C18H38N2O2 — CID 21252728

IUPAC2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate
SMILESCCCCCCCCCCCCC(NC)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C18H38N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-18(19-2,17(21)22)20(3,4)5/h19H,6-16H2,1-5H3
InChIKeyYLGGRTVSFFXOCN-UHFFFAOYSA-N
MW314.51 g/mol
LogP2.67
Rot. Bonds14

About 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate

2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate (PubChem CID 21252728) has the molecular formula C18H38N2O2 and a molecular weight of 314.51 g/mol. Its IUPAC name is 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate.

Molecular Properties

Compound Name2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate
PubChem CID21252728
Molecular FormulaC18H38N2O2
Molecular Weight314.51 g/mol
Exact Mass314.29
IUPAC Name2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate
SMILESCCCCCCCCCCCCC(NC)(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C18H38N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-18(19-2,17(21)22)20(3,4)5/h19H,6-16H2,1-5H3
InChIKeyYLGGRTVSFFXOCN-UHFFFAOYSA-N
XLogP2.67
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 52.67
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate?
The IUPAC name of 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate (CID 21252728) is 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate.
What is the SMILES notation for 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate?
The canonical SMILES for 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate is CCCCCCCCCCCCC(NC)(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate?
The InChIKey is YLGGRTVSFFXOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-18(19-2,17(21)22)20(3,4)5/h19H,6-16H2,1-5H3.
What are the key properties of 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate?
2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate has a molecular weight of 314.51 g/mol, XLogP of 2.67, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(trimethylazaniumyl)tetradecanoate is sourced from PubChem (CID 21252728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).