4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate

C28H38N2O4S — CID 161393974

IUPAC4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate
SMILESCCCCC(CC)CO[n+]1ccc(-c2ccc(N(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H31N2O.C7H8O3S/c1-5-7-8-18(6-2)17-24-23-15-13-20(14-16-23)19-9-11-21(12-10-19)22(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h9-16,18H,5-8,17H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRCNDXVDLLBLNMF-UHFFFAOYSA-M
MW498.69 g/mol
LogP5.25
Rot. Bonds10

About 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate

4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate (PubChem CID 161393974) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate
PubChem CID161393974
Molecular FormulaC28H38N2O4S
Molecular Weight498.69 g/mol
Exact Mass498.26
IUPAC Name4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate
SMILESCCCCC(CC)CO[n+]1ccc(-c2ccc(N(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H31N2O.C7H8O3S/c1-5-7-8-18(6-2)17-24-23-15-13-20(14-16-23)19-9-11-21(12-10-19)22(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h9-16,18H,5-8,17H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyRCNDXVDLLBLNMF-UHFFFAOYSA-M
XLogP5.25
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 55.25
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'}

Analyze 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate with MolForge

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Related Compounds

10-(2-ethylhexoxy)-9-phenylacridin-10-ium;4-methylbenzenesulfonate
CID 158921584
N-(2-ethylhexoxy)-N-(4-methylphenyl)formamide
CID 174572163
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium
CID 58571752
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024
2-ethylhexyl 4-methylbenzenesulfinate
CID 132580944
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium
CID 23276923
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349
1-butyl-3-ethylimidazol-1-ium;4-methylbenzenesulfonate
CID 22251185

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate?
The IUPAC name of 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate (CID 161393974) is 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate.
What is the SMILES notation for 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate?
The canonical SMILES for 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate is CCCCC(CC)CO[n+]1ccc(-c2ccc(N(C)C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate?
The InChIKey is RCNDXVDLLBLNMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H31N2O.C7H8O3S/c1-5-7-8-18(6-2)17-24-23-15-13-20(14-16-23)19-9-11-21(12-10-19)22(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h9-16,18H,5-8,17H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate?
4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate has a molecular weight of 498.69 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate is sourced from PubChem (CID 161393974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).