[(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol

C19H23N2O+ — CID 11112637

IUPAC[(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol
SMILESC[N+]1(N=C(c2ccccc2)c2ccccc2)CCC[C@H]1CO
InChIInChI=1S/C19H23N2O/c1-21(14-8-13-18(21)15-22)20-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,22H,8,13-15H2,1H3/q+1/t18-,21?/m0/s1
InChIKeyIKRSUAUAZHIVFK-YMXDCFFPSA-N
MW295.41 g/mol
LogP3.04
Rot. Bonds4

About [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol

[(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol (PubChem CID 11112637) has the molecular formula C19H23N2O+ and a molecular weight of 295.41 g/mol. Its IUPAC name is [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol
PubChem CID11112637
Molecular FormulaC19H23N2O+
Molecular Weight295.41 g/mol
Exact Mass295.18
IUPAC Name[(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol
SMILESC[N+]1(N=C(c2ccccc2)c2ccccc2)CCC[C@H]1CO
InChIInChI=1S/C19H23N2O/c1-21(14-8-13-18(21)15-22)20-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,22H,8,13-15H2,1H3/q+1/t18-,21?/m0/s1
InChIKeyIKRSUAUAZHIVFK-YMXDCFFPSA-N
XLogP3.04
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylethanimine
CID 88927756
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11139427
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-imine
CID 11831731
(E)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-diphenylbutan-2-imine
CID 13283581
[(2S)-1-(dinaphthalen-1-ylmethylideneamino)pyrrolidin-2-yl]methanol
CID 15488716
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenylbutan-1-imine
CID 134866380
(Z)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylpropan-1-imine
CID 134875177
(Z,2S,4S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethyl-1-phenylhexan-1-imine
CID 135014110
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine
CID 177388425
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-1-phenylpropan-1-imine
CID 59356679
3-(Benzhydrylideneamino)-1-methylpyrrolidin-2-ol
CID 132053067
[1-(Benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol
CID 5051377

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol?
The IUPAC name of [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol (CID 11112637) is [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol?
The canonical SMILES for [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol is C[N+]1(N=C(c2ccccc2)c2ccccc2)CCC[C@H]1CO.
What is the InChIKey of [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol?
The InChIKey is IKRSUAUAZHIVFK-YMXDCFFPSA-N. The full InChI is InChI=1S/C19H23N2O/c1-21(14-8-13-18(21)15-22)20-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,22H,8,13-15H2,1H3/q+1/t18-,21?/m0/s1.
What are the key properties of [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol?
[(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol has a molecular weight of 295.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzhydrylideneamino)-1-methylpyrrolidin-1-ium-2-yl]methanol is sourced from PubChem (CID 11112637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).