3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate

C20H21NO5S — CID 159982932

IUPAC3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].CO[n+]1cccc(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C19H18NO.CH4O4S/c1-21-20-14-8-13-18(15-20)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-5-6(2,3)4/h2-15,19H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOFZRIPXWAFGSJI-UHFFFAOYSA-M
MW387.46 g/mol
LogP2.31
Rot. Bonds5

About 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate

3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate (PubChem CID 159982932) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate.

Molecular Properties

Compound Name3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate
PubChem CID159982932
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].CO[n+]1cccc(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C19H18NO.CH4O4S/c1-21-20-14-8-13-18(15-20)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-5-6(2,3)4/h2-15,19H,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOFZRIPXWAFGSJI-UHFFFAOYSA-M
XLogP2.31
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-3-methylpyridin-1-ium;methyl sulfate
CID 22168441
1-methoxypyridin-1-ium;methyl sulfate
CID 18977228
1-methoxy-3-(3-methoxyphenoxy)pyridin-1-ium;methyl sulfate
CID 23335423
(1-methoxypyridin-1-ium-3-yl)-phenylmethanone
CID 58571661
lithium benzhydrylbenzene
CID 18381038
diphenylphosphanium;methyl sulfate
CID 158280708
1-benzhydryl-4-(4-benzhydrylphenyl)sulfonylbenzene
CID 175481180
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
2-methylisoquinolin-2-ium;methyl sulfate
CID 14342264
4-benzhydrylpyridin-1-ium-1-amine
CID 23660224
azane;benzhydrylbenzene
CID 70581647
2,5-dimethyl-3-phenyl-1,2-oxazol-2-ium;methyl sulfate
CID 135052818

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate?
The IUPAC name of 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate (CID 159982932) is 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate.
What is the SMILES notation for 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate?
The canonical SMILES for 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate is COS(=O)(=O)[O-].CO[n+]1cccc(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate?
The InChIKey is OFZRIPXWAFGSJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18NO.CH4O4S/c1-21-20-14-8-13-18(15-20)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17;1-5-6(2,3)4/h2-15,19H,1H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate?
3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate has a molecular weight of 387.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-methoxypyridin-1-ium;methyl sulfate is sourced from PubChem (CID 159982932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).