4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide

C16H21BrNO+ — CID 126960332

IUPAC4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide
SMILESBr.CC(C)(C)c1cc[n+](OCc2ccccc2)cc1
InChIInChI=1S/C16H20NO.BrH/c1-16(2,3)15-9-11-17(12-10-15)18-13-14-7-5-4-6-8-14;/h4-12H,13H2,1-3H3;1H/q+1;
InChIKeyBGKZIHHGULVIHK-UHFFFAOYSA-N
MW323.25 g/mol
LogP3.48
Rot. Bonds3

About 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide

4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide (PubChem CID 126960332) has the molecular formula C16H21BrNO+ and a molecular weight of 323.25 g/mol. Its IUPAC name is 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide.

Molecular Properties

Compound Name4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide
PubChem CID126960332
Molecular FormulaC16H21BrNO+
Molecular Weight323.25 g/mol
Exact Mass322.08
IUPAC Name4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide
SMILESBr.CC(C)(C)c1cc[n+](OCc2ccccc2)cc1
InChIInChI=1S/C16H20NO.BrH/c1-16(2,3)15-9-11-17(12-10-15)18-13-14-7-5-4-6-8-14;/h4-12H,13H2,1-3H3;1H/q+1;
InChIKeyBGKZIHHGULVIHK-UHFFFAOYSA-N
XLogP3.48
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 perchlorate
CID 44887729
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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
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152
(1R)-1-(4-tert-butylpyridin-1-ium-1-yl)-3-phenylpropan-1-ol
CID 102250308
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benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide?
The IUPAC name of 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide (CID 126960332) is 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide.
What is the SMILES notation for 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide?
The canonical SMILES for 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide is Br.CC(C)(C)c1cc[n+](OCc2ccccc2)cc1.
What is the InChIKey of 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide?
The InChIKey is BGKZIHHGULVIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO.BrH/c1-16(2,3)15-9-11-17(12-10-15)18-13-14-7-5-4-6-8-14;/h4-12H,13H2,1-3H3;1H/q+1;.
What are the key properties of 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide?
4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide has a molecular weight of 323.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-phenylmethoxypyridin-1-ium;hydrobromide is sourced from PubChem (CID 126960332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).