1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride

C15H18ClNO3 — CID 146047134

IUPAC1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride
SMILESCc1c(O)c(O)cc[n+]1[C@@H](CO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H17NO3.ClH/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12;/h2-8,13,17,19H,9-10H2,1H3;1H/t13-;/m1./s1
InChIKeyCYFDKXLBMMEWNV-BTQNPOSSSA-N
MW295.77 g/mol
LogP-1.53
Rot. Bonds4

About 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride

1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride (PubChem CID 146047134) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride
PubChem CID146047134
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride
SMILESCc1c(O)c(O)cc[n+]1[C@@H](CO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H17NO3.ClH/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12;/h2-8,13,17,19H,9-10H2,1H3;1H/t13-;/m1./s1
InChIKeyCYFDKXLBMMEWNV-BTQNPOSSSA-N
XLogP-1.53
TPSA64.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride?
The IUPAC name of 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride (CID 146047134) is 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride.
What is the SMILES notation for 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride?
The canonical SMILES for 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride is Cc1c(O)c(O)cc[n+]1[C@@H](CO)Cc1ccccc1.[Cl-].
What is the InChIKey of 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride?
The InChIKey is CYFDKXLBMMEWNV-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H17NO3.ClH/c1-11-15(19)14(18)7-8-16(11)13(10-17)9-12-5-3-2-4-6-12;/h2-8,13,17,19H,9-10H2,1H3;1H/t13-;/m1./s1.
What are the key properties of 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride?
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride has a molecular weight of 295.77 g/mol, XLogP of -1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridin-1-ium-3,4-diol chloride is sourced from PubChem (CID 146047134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).