1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium

C23H25N2+ — CID 139245695

IUPAC1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
SMILESCN1CCC[C@H]1c1ccc[n+](C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H25N2/c1-24-16-9-15-22(24)21-14-8-17-25(18-21)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-8,10-14,17-18,22-23H,9,15-16H2,1H3/q+1/t22-/m0/s1
InChIKeyVHTOZMIYGRISAO-QFIPXVFZSA-N
MW329.47 g/mol
LogP4.38
Rot. Bonds4

About 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium

1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium (PubChem CID 139245695) has the molecular formula C23H25N2+ and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
PubChem CID139245695
Molecular FormulaC23H25N2+
Molecular Weight329.47 g/mol
Exact Mass329.20
IUPAC Name1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
SMILESCN1CCC[C@H]1c1ccc[n+](C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H25N2/c1-24-16-9-15-22(24)21-14-8-17-25(18-21)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-8,10-14,17-18,22-23H,9,15-16H2,1H3/q+1/t22-/m0/s1
InChIKeyVHTOZMIYGRISAO-QFIPXVFZSA-N
XLogP4.38
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide
CID 11551455
CID 140885489
CID 140885489
1-methyl-2-phenylazepane
CID 23447707
2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride
CID 68744713
1-methyl-2-phenylazetidine
CID 576373
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 10934973
1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10025699
3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium
CID 10003563
1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 162706947
3-(1-methylpyrrolidin-2-yl)-1-[(E)-pent-2-enyl]pyridin-1-ium
CID 21040173
1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
CID 10045781
(2R)-1-methyl-2-(4-propan-2-ylphenyl)pyrrolidine
CID 134254909

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The IUPAC name of 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium (CID 139245695) is 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The canonical SMILES for 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium is CN1CCC[C@H]1c1ccc[n+](C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The InChIKey is VHTOZMIYGRISAO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25N2/c1-24-16-9-15-22(24)21-14-8-17-25(18-21)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-8,10-14,17-18,22-23H,9,15-16H2,1H3/q+1/t22-/m0/s1.
What are the key properties of 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium has a molecular weight of 329.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium is sourced from PubChem (CID 139245695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).