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

C22H43N2O+ — CID 70985305

IUPAC3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)CCCCCCCCCC[C@H]1C=CCC1
InChIInChI=1S/C22H42N2O/c1-24(2,3)20-14-19-23-22(25)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/p+1/t21-/m0/s1
InChIKeyRCIOIKPLXHUODY-NRFANRHFSA-O
MW351.60 g/mol
LogP5.07
Rot. Bonds15

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

3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium (PubChem CID 70985305) has the molecular formula C22H43N2O+ and a molecular weight of 351.60 g/mol. Its IUPAC name is 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium
PubChem CID70985305
Molecular FormulaC22H43N2O+
Molecular Weight351.60 g/mol
Exact Mass351.34
IUPAC Name3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)CCCCCCCCCC[C@H]1C=CCC1
InChIInChI=1S/C22H42N2O/c1-24(2,3)20-14-19-23-22(25)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/p+1/t21-/m0/s1
InChIKeyRCIOIKPLXHUODY-NRFANRHFSA-O
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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]undecanoylamino]propyl-trimethylazanium?
The IUPAC name of 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium (CID 70985305) is 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium is C[N+](C)(C)CCCNC(=O)CCCCCCCCCC[C@H]1C=CCC1.
What is the InChIKey of 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium?
The InChIKey is RCIOIKPLXHUODY-NRFANRHFSA-O. The full InChI is InChI=1S/C22H42N2O/c1-24(2,3)20-14-19-23-22(25)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/p+1/t21-/m0/s1.
What are the key properties of 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium?
3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium has a molecular weight of 351.60 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[(1R)-cyclopent-2-en-1-yl]undecanoylamino]propyl-trimethylazanium is sourced from PubChem (CID 70985305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).