1-octadecyl-1-phenylpyrrolidin-1-ium

C28H50N+ — CID 69396150

IUPAC1-octadecyl-1-phenylpyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[N+]1(c2ccccc2)CCCC1
InChIInChI=1S/C28H50N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29(26-21-22-27-29)28-23-18-17-19-24-28/h17-19,23-24H,2-16,20-22,25-27H2,1H3/q+1
InChIKeyNJKRWDQTVXXBGP-UHFFFAOYSA-N
MW400.72 g/mol
LogP9.05
Rot. Bonds18

About 1-octadecyl-1-phenylpyrrolidin-1-ium

1-octadecyl-1-phenylpyrrolidin-1-ium (PubChem CID 69396150) has the molecular formula C28H50N+ and a molecular weight of 400.72 g/mol. Its IUPAC name is 1-octadecyl-1-phenylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-octadecyl-1-phenylpyrrolidin-1-ium
PubChem CID69396150
Molecular FormulaC28H50N+
Molecular Weight400.72 g/mol
Exact Mass400.39
IUPAC Name1-octadecyl-1-phenylpyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[N+]1(c2ccccc2)CCCC1
InChIInChI=1S/C28H50N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29(26-21-22-27-29)28-23-18-17-19-24-28/h17-19,23-24H,2-16,20-22,25-27H2,1H3/q+1
InChIKeyNJKRWDQTVXXBGP-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.72
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

1-ethyl-1-phenylpyrrolidin-1-ium
CID 22761773
1-ethyl-1-phenylaziridin-1-ium
CID 22352620
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine
CID 175272428
1,1'-biphenyl;hexadecane
CID 173308514

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-1-phenylpyrrolidin-1-ium?
The IUPAC name of 1-octadecyl-1-phenylpyrrolidin-1-ium (CID 69396150) is 1-octadecyl-1-phenylpyrrolidin-1-ium.
What is the SMILES notation for 1-octadecyl-1-phenylpyrrolidin-1-ium?
The canonical SMILES for 1-octadecyl-1-phenylpyrrolidin-1-ium is CCCCCCCCCCCCCCCCCC[N+]1(c2ccccc2)CCCC1.
What is the InChIKey of 1-octadecyl-1-phenylpyrrolidin-1-ium?
The InChIKey is NJKRWDQTVXXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29(26-21-22-27-29)28-23-18-17-19-24-28/h17-19,23-24H,2-16,20-22,25-27H2,1H3/q+1.
What are the key properties of 1-octadecyl-1-phenylpyrrolidin-1-ium?
1-octadecyl-1-phenylpyrrolidin-1-ium has a molecular weight of 400.72 g/mol, XLogP of 9.05, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-1-phenylpyrrolidin-1-ium is sourced from PubChem (CID 69396150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).