1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium

C17H22NO+ — CID 163915988

IUPAC1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium
SMILESCC[N+]1(c2ccc(OC)c3ccccc23)CCCC1
InChIInChI=1S/C17H22NO/c1-3-18(12-6-7-13-18)16-10-11-17(19-2)15-9-5-4-8-14(15)16/h4-5,8-11H,3,6-7,12-13H2,1-2H3/q+1
InChIKeyXPKXZHRSEKMJPB-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.97
Rot. Bonds3

About 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium

1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium (PubChem CID 163915988) has the molecular formula C17H22NO+ and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium
PubChem CID163915988
Molecular FormulaC17H22NO+
Molecular Weight256.37 g/mol
Exact Mass256.17
IUPAC Name1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium
SMILESCC[N+]1(c2ccc(OC)c3ccccc23)CCCC1
InChIInChI=1S/C17H22NO/c1-3-18(12-6-7-13-18)16-10-11-17(19-2)15-9-5-4-8-14(15)16/h4-5,8-11H,3,6-7,12-13H2,1-2H3/q+1
InChIKeyXPKXZHRSEKMJPB-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium?
The IUPAC name of 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium (CID 163915988) is 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium.
What is the SMILES notation for 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium?
The canonical SMILES for 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium is CC[N+]1(c2ccc(OC)c3ccccc23)CCCC1.
What is the InChIKey of 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium?
The InChIKey is XPKXZHRSEKMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO/c1-3-18(12-6-7-13-18)16-10-11-17(19-2)15-9-5-4-8-14(15)16/h4-5,8-11H,3,6-7,12-13H2,1-2H3/q+1.
What are the key properties of 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium?
1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium has a molecular weight of 256.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(4-methoxynaphthalen-1-yl)pyrrolidin-1-ium is sourced from PubChem (CID 163915988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).