1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium

C20H28NO+ — CID 12889874

IUPAC1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium
SMILESCCCC[N+]1(CCOc2ccc3ccccc3c2)CCCC1
InChIInChI=1S/C20H28NO/c1-2-3-12-21(13-6-7-14-21)15-16-22-20-11-10-18-8-4-5-9-19(18)17-20/h4-5,8-11,17H,2-3,6-7,12-16H2,1H3/q+1
InChIKeyXJHLPIWENVFCCD-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.63
Rot. Bonds7

About 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium

1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium (PubChem CID 12889874) has the molecular formula C20H28NO+ and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium
PubChem CID12889874
Molecular FormulaC20H28NO+
Molecular Weight298.45 g/mol
Exact Mass298.22
IUPAC Name1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium
SMILESCCCC[N+]1(CCOc2ccc3ccccc3c2)CCCC1
InChIInChI=1S/C20H28NO/c1-2-3-12-21(13-6-7-14-21)15-16-22-20-11-10-18-8-4-5-9-19(18)17-20/h4-5,8-11,17H,2-3,6-7,12-16H2,1H3/q+1
InChIKeyXJHLPIWENVFCCD-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium
CID 12889838
N-(3-naphthalen-2-yloxypropyl)dodecan-1-amine
CID 10451764
methyl(4-naphthalen-2-yloxybutyl)azanium
CID 7454605
2-ethoxynaphthalene
CID 118978197
2-butoxy-6-methylnaphthalene
CID 58718847
N,N-diethyl-4-naphthalen-2-yloxybutan-1-amine
CID 5333118
N,N-dimethyl-4-naphthalen-2-yloxybutan-1-amine
CID 59083731
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
7-pentoxyisoquinoline
CID 151702579
2-(9-bromononoxy)naphthalene
CID 105343234
2-(3-phenylpropoxy)naphthalene
CID 13432986
11-naphthalen-2-yloxyundecan-1-ol
CID 164916130

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium?
The IUPAC name of 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium (CID 12889874) is 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium is CCCC[N+]1(CCOc2ccc3ccccc3c2)CCCC1.
What is the InChIKey of 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium?
The InChIKey is XJHLPIWENVFCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO/c1-2-3-12-21(13-6-7-14-21)15-16-22-20-11-10-18-8-4-5-9-19(18)17-20/h4-5,8-11,17H,2-3,6-7,12-16H2,1H3/q+1.
What are the key properties of 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium?
1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium has a molecular weight of 298.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium is sourced from PubChem (CID 12889874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).