4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate

C16H20ClNO5 — CID 44887729

IUPAC4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate
SMILESCC(C)(C)c1cc[n+](OCc2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H20NO.ClHO4/c1-16(2,3)15-9-11-17(12-10-15)18-13-14-7-5-4-6-8-14;2-1(3,4)5/h4-12H,13H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZTGLUQRPXHISAM-UHFFFAOYSA-M
MW341.79 g/mol
LogP-1.86
Rot. Bonds3

About 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate

4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate (PubChem CID 44887729) has the molecular formula C16H20ClNO5 and a molecular weight of 341.79 g/mol. Its IUPAC name is 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate.

Molecular Properties

Compound Name4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate
PubChem CID44887729
Molecular FormulaC16H20ClNO5
Molecular Weight341.79 g/mol
Exact Mass341.10
IUPAC Name4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate
SMILESCC(C)(C)c1cc[n+](OCc2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H20NO.ClHO4/c1-16(2,3)15-9-11-17(12-10-15)18-13-14-7-5-4-6-8-14;2-1(3,4)5/h4-12H,13H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyZTGLUQRPXHISAM-UHFFFAOYSA-M
XLogP-1.86
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 5-1.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide
CID 126960332
4-tert-butylpyridin-1-ium-1-amine perchlorate
CID 71369331
1-tert-butyl-4-(2,2-dibenzyl-3-phenylpropyl)benzene
CID 101188647
1,1'-biphenyl;1-tert-butyl-4-ethylbenzene
CID 142597809
tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 10932990
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]-diphenylmethyl]benzene
CID 138632205
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152
(1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol
CID 102250308

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate?
The IUPAC name of 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate (CID 44887729) is 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate.
What is the SMILES notation for 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate?
The canonical SMILES for 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate is CC(C)(C)c1cc[n+](OCc2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate?
The InChIKey is ZTGLUQRPXHISAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20NO.ClHO4/c1-16(2,3)15-9-11-17(12-10-15)18-13-14-7-5-4-6-8-14;2-1(3,4)5/h4-12H,13H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate?
4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate has a molecular weight of 341.79 g/mol, XLogP of -1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-phenylmethoxypyridin-1-ium perchlorate is sourced from PubChem (CID 44887729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).