1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium

C20H26N+ — CID 3031608

IUPAC1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CCC(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C20H26N/c1-21(15-8-9-16-21)17-14-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3/q+1
InChIKeyJDDWGWBKGPCQAH-UHFFFAOYSA-N
MW280.44 g/mol
LogP4.45
Rot. Bonds5

About 1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium

1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium (PubChem CID 3031608) has the molecular formula C20H26N+ and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium
PubChem CID3031608
Molecular FormulaC20H26N+
Molecular Weight280.44 g/mol
Exact Mass280.21
IUPAC Name1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium
SMILESC[N+]1(CCC(c2ccccc2)c2ccccc2)CCCC1
InChIInChI=1S/C20H26N/c1-21(15-8-9-16-21)17-14-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3/q+1
InChIKeyJDDWGWBKGPCQAH-UHFFFAOYSA-N
XLogP4.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium (CID 3031608) is 1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium is C[N+]1(CCC(c2ccccc2)c2ccccc2)CCCC1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium?
The InChIKey is JDDWGWBKGPCQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N/c1-21(15-8-9-16-21)17-14-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3/q+1.
What are the key properties of 1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium?
1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium has a molecular weight of 280.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 3031608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).