1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide

C28H44BrNO — CID 45046319

IUPAC1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide
SMILESCCCCCc1ccc(OCCCC[n+]2cc(CC)ccc2C)c(CCCCC)c1.[Br-]
InChIInChI=1S/C28H44NO.BrH/c1-5-8-10-14-26-18-19-28(27(22-26)15-11-9-6-2)30-21-13-12-20-29-23-25(7-3)17-16-24(29)4;/h16-19,22-23H,5-15,20-21H2,1-4H3;1H/q+1;/p-1
InChIKeyGAEMHMPGJQJMSO-UHFFFAOYSA-M
MW490.57 g/mol
LogP4.17
Rot. Bonds15

About 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide

1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide (PubChem CID 45046319) has the molecular formula C28H44BrNO and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide
PubChem CID45046319
Molecular FormulaC28H44BrNO
Molecular Weight490.57 g/mol
Exact Mass489.26
IUPAC Name1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide
SMILESCCCCCc1ccc(OCCCC[n+]2cc(CC)ccc2C)c(CCCCC)c1.[Br-]
InChIInChI=1S/C28H44NO.BrH/c1-5-8-10-14-26-18-19-28(27(22-26)15-11-9-6-2)30-21-13-12-20-29-23-25(7-3)17-16-24(29)4;/h16-19,22-23H,5-15,20-21H2,1-4H3;1H/q+1;/p-1
InChIKeyGAEMHMPGJQJMSO-UHFFFAOYSA-M
XLogP4.17
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium bromide
CID 45048366
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
15-[2-[2,4-di(nonyl)phenoxy]ethoxy]pentadecanal
CID 58616728
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride
CID 126959089
1-(2,5-dipentoxyphenyl)-3-(5-ethyl-2-pentoxyphenyl)propan-1-one
CID 70017990
2-methyl-1,4-di(undecyl)pyridin-1-ium chloride
CID 71429960
(2,4-didecylphenoxy)boronic acid
CID 157267410

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide?
The IUPAC name of 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide (CID 45046319) is 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide.
What is the SMILES notation for 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide?
The canonical SMILES for 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide is CCCCCc1ccc(OCCCC[n+]2cc(CC)ccc2C)c(CCCCC)c1.[Br-].
What is the InChIKey of 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide?
The InChIKey is GAEMHMPGJQJMSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H44NO.BrH/c1-5-8-10-14-26-18-19-28(27(22-26)15-11-9-6-2)30-21-13-12-20-29-23-25(7-3)17-16-24(29)4;/h16-19,22-23H,5-15,20-21H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide?
1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide has a molecular weight of 490.57 g/mol, XLogP of 4.17, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dipentylphenoxy)butyl]-5-ethyl-2-methylpyridin-1-ium bromide is sourced from PubChem (CID 45046319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).