2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate

C24H29NO4S — CID 15945632

IUPAC2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESC[n+]1ccccc1COc1ccc(C(C)(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H22NO.C7H8O3S/c1-17(2,3)14-8-10-16(11-9-14)19-13-15-7-5-6-12-18(15)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-12H,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyOIEVBIQYFAWADY-UHFFFAOYSA-M
MW427.57 g/mol
LogP4.29
Rot. Bonds4

About 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate

2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 15945632) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
PubChem CID15945632
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESC[n+]1ccccc1COc1ccc(C(C)(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H22NO.C7H8O3S/c1-17(2,3)14-8-10-16(11-9-14)19-13-15-7-5-6-12-18(15)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-12H,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyOIEVBIQYFAWADY-UHFFFAOYSA-M
XLogP4.29
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium
CID 146109823
2-[(4-methoxyphenoxy)methyl]-1-methylpyridin-1-ium
CID 852380
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium
CID 43833965
1-methyl-2-[(4-methylphenoxy)methyl]-4-[(4-methylphenyl)methyl]pyridin-1-ium;trifluoromethanesulfonate
CID 71605549
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 139692847
bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 45048102
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 139085512
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate (CID 15945632) is 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate is C[n+]1ccccc1COc1ccc(C(C)(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is OIEVBIQYFAWADY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22NO.C7H8O3S/c1-17(2,3)14-8-10-16(11-9-14)19-13-15-7-5-6-12-18(15)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-12H,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 427.57 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenoxy)methyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 15945632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).