[(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium

C25H50NO4+ — CID 3006797

IUPAC[(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/p+1/t23-/m1/s1
InChIKeyFNPHNLNTJNMAEE-HSZRJFAPSA-O
MW428.68 g/mol
LogP6.34
Rot. Bonds21

About [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium (PubChem CID 3006797) has the molecular formula C25H50NO4+ and a molecular weight of 428.68 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium
PubChem CID3006797
Molecular FormulaC25H50NO4+
Molecular Weight428.68 g/mol
Exact Mass428.37
IUPAC Name[(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/p+1/t23-/m1/s1
InChIKeyFNPHNLNTJNMAEE-HSZRJFAPSA-O
XLogP6.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.68
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium (CID 3006797) is [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium?
The InChIKey is FNPHNLNTJNMAEE-HSZRJFAPSA-O. The full InChI is InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/p+1/t23-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium has a molecular weight of 428.68 g/mol, XLogP of 6.34, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-octadecanoyloxypropyl]-trimethylazanium is sourced from PubChem (CID 3006797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).