[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium

C19H26N3O2+ — CID 135828857

IUPAC[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
SMILESCc1ncc(CO)c(/C=N/C[C@H](Cc2ccccc2)[NH+](C)C)c1O
InChIInChI=1S/C19H25N3O2/c1-14-19(24)18(16(13-23)10-21-14)12-20-11-17(22(2)3)9-15-7-5-4-6-8-15/h4-8,10,12,17,23-24H,9,11,13H2,1-3H3/p+1/b20-12+/t17-/m0/s1
InChIKeyKRLJRYKXFIMOAH-RONKMWSCSA-O
MW328.44 g/mol
LogP0.76
Rot. Bonds7

About [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium

[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium (PubChem CID 135828857) has the molecular formula C19H26N3O2+ and a molecular weight of 328.44 g/mol. Its IUPAC name is [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
PubChem CID135828857
Molecular FormulaC19H26N3O2+
Molecular Weight328.44 g/mol
Exact Mass328.20
IUPAC Name[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
SMILESCc1ncc(CO)c(/C=N/C[C@H](Cc2ccccc2)[NH+](C)C)c1O
InChIInChI=1S/C19H25N3O2/c1-14-19(24)18(16(13-23)10-21-14)12-20-11-17(22(2)3)9-15-7-5-4-6-8-15/h4-8,10,12,17,23-24H,9,11,13H2,1-3H3/p+1/b20-12+/t17-/m0/s1
InChIKeyKRLJRYKXFIMOAH-RONKMWSCSA-O
XLogP0.76
TPSA70.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
CID 135437238
5-(hydroxymethyl)-2-methyl-4-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828888
(2R,3R,4R,5S)-6-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]hexane-1,2,3,4,5-pentol
CID 136703461
5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol
CID 135829014
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-(4-phenylphenyl)ethyl]iminomethyl]pyridin-3-ol
CID 135828878
5-(hydroxymethyl)-2-methyl-4-(pyridin-2-ylmethyliminomethyl)pyridin-3-ol
CID 135828521
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride
CID 163327920
4-[[4-[(dimethylamino)methyl]phenyl]methyliminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135829045
5-(hydroxymethyl)-2-methyl-4-[[(1S)-1-naphthalen-2-ylethyl]iminomethyl]pyridin-3-ol
CID 135828831
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-naphthalen-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828935

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium?
The IUPAC name of [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium (CID 135828857) is [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium.
What is the SMILES notation for [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium?
The canonical SMILES for [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium is Cc1ncc(CO)c(/C=N/C[C@H](Cc2ccccc2)[NH+](C)C)c1O.
What is the InChIKey of [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium?
The InChIKey is KRLJRYKXFIMOAH-RONKMWSCSA-O. The full InChI is InChI=1S/C19H25N3O2/c1-14-19(24)18(16(13-23)10-21-14)12-20-11-17(22(2)3)9-15-7-5-4-6-8-15/h4-8,10,12,17,23-24H,9,11,13H2,1-3H3/p+1/b20-12+/t17-/m0/s1.
What are the key properties of [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium?
[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium has a molecular weight of 328.44 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium is sourced from PubChem (CID 135828857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).