2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium

C20H35N2O2+ — CID 58592307

IUPAC2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium
SMILESCc1ccc(C(C)C)c(OC(=O)CCC[N+](C)(C)CCN(C)C)c1
InChIInChI=1S/C20H35N2O2/c1-16(2)18-11-10-17(3)15-19(18)24-20(23)9-8-13-22(6,7)14-12-21(4)5/h10-11,15-16H,8-9,12-14H2,1-7H3/q+1
InChIKeyJCAUMRDJZDQZIF-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.44
Rot. Bonds9

About 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium

2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium (PubChem CID 58592307) has the molecular formula C20H35N2O2+ and a molecular weight of 335.51 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium.

Molecular Properties

Compound Name2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium
PubChem CID58592307
Molecular FormulaC20H35N2O2+
Molecular Weight335.51 g/mol
Exact Mass335.27
IUPAC Name2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium
SMILESCc1ccc(C(C)C)c(OC(=O)CCC[N+](C)(C)CCN(C)C)c1
InChIInChI=1S/C20H35N2O2/c1-16(2)18-11-10-17(3)15-19(18)24-20(23)9-8-13-22(6,7)14-12-21(4)5/h10-11,15-16H,8-9,12-14H2,1-7H3/q+1
InChIKeyJCAUMRDJZDQZIF-UHFFFAOYSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
10-[dimethyl-[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]decyl-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 153280952
[(10R)-10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]undecyl]-[11-[dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azaniumyl]undecan-2-yl]-dimethylazanium;ethane;methane
CID 163265204
10-[dimethyl-(5-methyl-2-propan-2-ylphenoxy)carbonylazaniumyl]decyl-[10-[dimethyl-[3-(5-methyl-2-propan-2-ylphenyl)-2-oxopropyl]azaniumyl]decyl]-dimethylazanium;ethane;methane;dihydrochloride
CID 163265195
[10-(dimethylamino)-12-(2-methyl-5-propan-2-ylphenoxy)-12-oxododecyl]-dimethyl-[2-(5-methyl-2-propan-2-ylphenoxy)-2-oxoethyl]azanium
CID 159647899
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
bis(2-chloro-5-methylphenyl) hexanedioate
CID 91704940
(5-methyl-2-propan-2-ylphenyl) 4-(2-pyridin-2-yl-1H-indol-3-yl)butanoate
CID 18827583
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 86907722
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium?
The IUPAC name of 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium (CID 58592307) is 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium.
What is the SMILES notation for 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium?
The canonical SMILES for 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium is Cc1ccc(C(C)C)c(OC(=O)CCC[N+](C)(C)CCN(C)C)c1.
What is the InChIKey of 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium?
The InChIKey is JCAUMRDJZDQZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N2O2/c1-16(2)18-11-10-17(3)15-19(18)24-20(23)9-8-13-22(6,7)14-12-21(4)5/h10-11,15-16H,8-9,12-14H2,1-7H3/q+1.
What are the key properties of 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium?
2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium has a molecular weight of 335.51 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl-dimethyl-[4-(5-methyl-2-propan-2-ylphenoxy)-4-oxobutyl]azanium is sourced from PubChem (CID 58592307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).