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'}

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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).