4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate

C25H29NO4S — CID 139085512

IUPAC4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESCCCCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H22NO.C7H8O3S/c1-3-4-15-20-18-9-7-16(8-10-18)5-6-17-11-13-19(2)14-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-14H,3-4,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b6-5+;
InChIKeyIQASMXJGNCXHIX-IPZCTEOASA-M
MW439.58 g/mol
LogP4.76
Rot. Bonds7

About 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate

4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 139085512) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
PubChem CID139085512
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESCCCCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H22NO.C7H8O3S/c1-3-4-15-20-18-9-7-16(8-10-18)5-6-17-11-13-19(2)14-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-14H,3-4,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b6-5+;
InChIKeyIQASMXJGNCXHIX-IPZCTEOASA-M
XLogP4.76
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
CID 172719975
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde
CID 10979250
sodium 4-undecoxybenzenesulfonate
CID 139816425
1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114
4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate
CID 139080569
4-[(E)-2-[2,5-dibutoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-1-methylpyridin-1-ium
CID 139200395
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate (CID 139085512) is 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate is CCCCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is IQASMXJGNCXHIX-IPZCTEOASA-M. The full InChI is InChI=1S/C18H22NO.C7H8O3S/c1-3-4-15-20-18-9-7-16(8-10-18)5-6-17-11-13-19(2)14-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-14H,3-4,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b6-5+;.
What are the key properties of 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 439.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 139085512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).