3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium

C22H42NO2+ — CID 58163592

IUPAC3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCOC(=O)CCCCCCCCCC[C@H]1C=CCC1
InChIInChI=1S/C22H42NO2/c1-23(2,3)19-14-20-25-22(24)18-11-9-7-5-4-6-8-10-15-21-16-12-13-17-21/h12,16,21H,4-11,13-15,17-20H2,1-3H3/q+1/t21-/m0/s1
InChIKeyUBGVJHSPEMSBFS-NRFANRHFSA-N
MW352.58 g/mol
LogP5.49
Rot. Bonds15

About 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium

3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium (PubChem CID 58163592) has the molecular formula C22H42NO2+ and a molecular weight of 352.58 g/mol. Its IUPAC name is 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium
PubChem CID58163592
Molecular FormulaC22H42NO2+
Molecular Weight352.58 g/mol
Exact Mass352.32
IUPAC Name3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCOC(=O)CCCCCCCCCC[C@H]1C=CCC1
InChIInChI=1S/C22H42NO2/c1-23(2,3)19-14-20-25-22(24)18-11-9-7-5-4-6-8-10-15-21-16-12-13-17-21/h12,16,21H,4-11,13-15,17-20H2,1-3H3/q+1/t21-/m0/s1
InChIKeyUBGVJHSPEMSBFS-NRFANRHFSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium?
The IUPAC name of 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium (CID 58163592) is 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium.
What is the SMILES notation for 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium?
The canonical SMILES for 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium is C[N+](C)(C)CCCOC(=O)CCCCCCCCCC[C@H]1C=CCC1.
What is the InChIKey of 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium?
The InChIKey is UBGVJHSPEMSBFS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H42NO2/c1-23(2,3)19-14-20-25-22(24)18-11-9-7-5-4-6-8-10-15-21-16-12-13-17-21/h12,16,21H,4-11,13-15,17-20H2,1-3H3/q+1/t21-/m0/s1.
What are the key properties of 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium?
3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium has a molecular weight of 352.58 g/mol, XLogP of 5.49, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoyloxy]propyl-trimethylazanium is sourced from PubChem (CID 58163592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).