2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone

C26H34N2O2+2 — CID 3078964

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone
SMILESC[N+]1(CC(=O)c2ccc(-c3ccc(C(=O)C[N+]4(C)CCCC4)cc3)cc2)CCCC1
InChIInChI=1S/C26H34N2O2/c1-27(15-3-4-16-27)19-25(29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)26(30)20-28(2)17-5-6-18-28/h7-14H,3-6,15-20H2,1-2H3/q+2
InChIKeyQBQZQZQYWGDFCT-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.20
Rot. Bonds7

About 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone

2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone (PubChem CID 3078964) has the molecular formula C26H34N2O2+2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone
PubChem CID3078964
Molecular FormulaC26H34N2O2+2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone
SMILESC[N+]1(CC(=O)c2ccc(-c3ccc(C(=O)C[N+]4(C)CCCC4)cc3)cc2)CCCC1
InChIInChI=1S/C26H34N2O2/c1-27(15-3-4-16-27)19-25(29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)26(30)20-28(2)17-5-6-18-28/h7-14H,3-6,15-20H2,1-2H3/q+2
InChIKeyQBQZQZQYWGDFCT-UHFFFAOYSA-N
XLogP4.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone (CID 3078964) is 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone is C[N+]1(CC(=O)c2ccc(-c3ccc(C(=O)C[N+]4(C)CCCC4)cc3)cc2)CCCC1.
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone?
The InChIKey is QBQZQZQYWGDFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-27(15-3-4-16-27)19-25(29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)26(30)20-28(2)17-5-6-18-28/h7-14H,3-6,15-20H2,1-2H3/q+2.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone?
2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone has a molecular weight of 406.57 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 3078964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).