1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium

C25H36N2+2 — CID 166930456

IUPAC1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium
SMILESC[N+]1(Cc2ccc(C3CCC[N+]3(C)CCc3ccccc3)cc2)CCCC1
InChIInChI=1S/C25H36N2/c1-26(17-6-7-18-26)21-23-12-14-24(15-13-23)25-11-8-19-27(25,2)20-16-22-9-4-3-5-10-22/h3-5,9-10,12-15,25H,6-8,11,16-21H2,1-2H3/q+2
InChIKeyROBPECZJMRIXDA-UHFFFAOYSA-N
MW364.58 g/mol
LogP4.95
Rot. Bonds6

About 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium

1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium (PubChem CID 166930456) has the molecular formula C25H36N2+2 and a molecular weight of 364.58 g/mol. Its IUPAC name is 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium
PubChem CID166930456
Molecular FormulaC25H36N2+2
Molecular Weight364.58 g/mol
Exact Mass364.29
IUPAC Name1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium
SMILESC[N+]1(Cc2ccc(C3CCC[N+]3(C)CCc3ccccc3)cc2)CCCC1
InChIInChI=1S/C25H36N2/c1-26(17-6-7-18-26)21-23-12-14-24(15-13-23)25-11-8-19-27(25,2)20-16-22-9-4-3-5-10-22/h3-5,9-10,12-15,25H,6-8,11,16-21H2,1-2H3/q+2
InChIKeyROBPECZJMRIXDA-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
1-benzyl-1-methylpiperidin-1-ium-3-amine
CID 123333567
3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
CID 53298736
(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium
CID 58772950
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
1-[(4-ethenylphenyl)methyl]-1-methylpiperidin-1-ium chloride
CID 172752789
2-(4-ethylphenyl)-1,1-dimethylpyrrolidin-1-ium
CID 123851961
3-[(1R,2R)-1-benzyl-1-methylpiperidin-1-ium-2-yl]-1H-indole
CID 124909726
(2S)-1-hydroxy-1-methyl-2-phenylpyrrolidin-1-ium
CID 160692984
1-benzyl-2-methyl-1-(2-phenylethyl)-4,5-dihydroimidazol-1-ium chloride
CID 5351813
(4aR,8aS)-5-benzyl-2-fluoro-5-methyl-4,4a,6,7,8,8a-hexahydro-[1,3,2]dioxaphosphinino[5,4-b]pyridin-5-ium 2-oxide
CID 11362892
1-[[4-(cyclopenten-1-yl)phenyl]methyl]-1-methylpyrrolidin-1-ium
CID 147280969

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium?
The IUPAC name of 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium (CID 166930456) is 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium is C[N+]1(Cc2ccc(C3CCC[N+]3(C)CCc3ccccc3)cc2)CCCC1.
What is the InChIKey of 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium?
The InChIKey is ROBPECZJMRIXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2/c1-26(17-6-7-18-26)21-23-12-14-24(15-13-23)25-11-8-19-27(25,2)20-16-22-9-4-3-5-10-22/h3-5,9-10,12-15,25H,6-8,11,16-21H2,1-2H3/q+2.
What are the key properties of 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium?
1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium has a molecular weight of 364.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium is sourced from PubChem (CID 166930456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).