3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide

C17H22BrNO — CID 169077655

IUPAC3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
SMILESCOc1ccc(C[n+]2cccc(C(C)(C)C)c2)cc1.[Br-]
InChIInChI=1S/C17H22NO.BrH/c1-17(2,3)15-6-5-11-18(13-15)12-14-7-9-16(19-4)10-8-14;/h5-11,13H,12H2,1-4H3;1H/q+1;/p-1
InChIKeyDCJKCKVESSRSQF-UHFFFAOYSA-M
MW336.27 g/mol
LogP0.33
Rot. Bonds3

About 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide

3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide (PubChem CID 169077655) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
PubChem CID169077655
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
SMILESCOc1ccc(C[n+]2cccc(C(C)(C)C)c2)cc1.[Br-]
InChIInChI=1S/C17H22NO.BrH/c1-17(2,3)15-6-5-11-18(13-15)12-14-7-9-16(19-4)10-8-14;/h5-11,13H,12H2,1-4H3;1H/q+1;/p-1
InChIKeyDCJKCKVESSRSQF-UHFFFAOYSA-M
XLogP0.33
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 50.33
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

2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]methyl]-2,2-diphenylacetamide chloride
CID 139752444
3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 10651839
methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride
CID 10519695
4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride
CID 10005142
1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium
CID 101396789
1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061302
4-tert-butyl-1-[[4-[(4-tert-butylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
CID 53320732
[1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride
CID 118903968
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide?
The IUPAC name of 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide (CID 169077655) is 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide.
What is the SMILES notation for 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide?
The canonical SMILES for 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide is COc1ccc(C[n+]2cccc(C(C)(C)C)c2)cc1.[Br-].
What is the InChIKey of 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide?
The InChIKey is DCJKCKVESSRSQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22NO.BrH/c1-17(2,3)15-6-5-11-18(13-15)12-14-7-9-16(19-4)10-8-14;/h5-11,13H,12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide?
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide has a molecular weight of 336.27 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide is sourced from PubChem (CID 169077655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).