1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium

C23H36NO+ — CID 23847522

IUPAC1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium
SMILESCC1(C)C2CCC1(C)C(OCC[N+]1(Cc3ccccc3)CCCC1)C2
InChIInChI=1S/C23H36NO/c1-22(2)20-11-12-23(22,3)21(17-20)25-16-15-24(13-7-8-14-24)18-19-9-5-4-6-10-19/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3/q+1
InChIKeyCJLCUKUYGPWFII-UHFFFAOYSA-N
MW342.55 g/mol
LogP5.03
Rot. Bonds6

About 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium

1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium (PubChem CID 23847522) has the molecular formula C23H36NO+ and a molecular weight of 342.55 g/mol. Its IUPAC name is 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium
PubChem CID23847522
Molecular FormulaC23H36NO+
Molecular Weight342.55 g/mol
Exact Mass342.28
IUPAC Name1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium
SMILESCC1(C)C2CCC1(C)C(OCC[N+]1(Cc3ccccc3)CCCC1)C2
InChIInChI=1S/C23H36NO/c1-22(2)20-11-12-23(22,3)21(17-20)25-16-15-24(13-7-8-14-24)18-19-9-5-4-6-10-19/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3/q+1
InChIKeyCJLCUKUYGPWFII-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate
CID 162653585
1-[Benzyl(2-hydroxyethyl)amino]-3-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-YL}oxy)propan-2-OL hydrochloride
CID 18593458
3-(2-bornanyloxy)-1-[N-benzyl(2-hydroxyethyl)amino]-2-propanol
CID 18593459
(1R,2R,3R,4R)-3-[2-(dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 100926382
3-[2-(Dibenzylamino)ethyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 134972024
N-benzyl-N,N-dimethyl-2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]ethanaminium
CID 3346974
Dimethyl-[2-(4,7,7-trimethyl-3-phenylbicyclo[2.2.1]hept-2-yloxy)ethyl]amine
CID 11266608
2-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylethanamine
CID 13749832
N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine
CID 18651836
N,N-dimethyl-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
CID 21969841
N-methyl-1-phenyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
CID 21969843
N-benzyl-N-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanamine
CID 57252998

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium (CID 23847522) is 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium is CC1(C)C2CCC1(C)C(OCC[N+]1(Cc3ccccc3)CCCC1)C2.
What is the InChIKey of 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium?
The InChIKey is CJLCUKUYGPWFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36NO/c1-22(2)20-11-12-23(22,3)21(17-20)25-16-15-24(13-7-8-14-24)18-19-9-5-4-6-10-19/h4-6,9-10,20-21H,7-8,11-18H2,1-3H3/q+1.
What are the key properties of 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium?
1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium has a molecular weight of 342.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 23847522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).