1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium

C19H26NO+ — CID 12889838

IUPAC1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(CCOc2cccc3ccccc23)CCCC1
InChIInChI=1S/C19H26NO/c1-2-12-20(13-5-6-14-20)15-16-21-19-11-7-9-17-8-3-4-10-18(17)19/h3-4,7-11H,2,5-6,12-16H2,1H3/q+1
InChIKeyIFACARQVDJHZGK-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.24
Rot. Bonds6

About 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium

1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium (PubChem CID 12889838) has the molecular formula C19H26NO+ and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium
PubChem CID12889838
Molecular FormulaC19H26NO+
Molecular Weight284.42 g/mol
Exact Mass284.20
IUPAC Name1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(CCOc2cccc3ccccc23)CCCC1
InChIInChI=1S/C19H26NO/c1-2-12-20(13-5-6-14-20)15-16-21-19-11-7-9-17-8-3-4-10-18(17)19/h3-4,7-11H,2,5-6,12-16H2,1H3/q+1
InChIKeyIFACARQVDJHZGK-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium?
The IUPAC name of 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium (CID 12889838) is 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium.
What is the SMILES notation for 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium?
The canonical SMILES for 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium is CCC[N+]1(CCOc2cccc3ccccc23)CCCC1.
What is the InChIKey of 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium?
The InChIKey is IFACARQVDJHZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO/c1-2-12-20(13-5-6-14-20)15-16-21-19-11-7-9-17-8-3-4-10-18(17)19/h3-4,7-11H,2,5-6,12-16H2,1H3/q+1.
What are the key properties of 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium?
1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium has a molecular weight of 284.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-naphthalen-1-yloxyethyl)-1-propylpyrrolidin-1-ium is sourced from PubChem (CID 12889838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).