[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide

C25H35BrN2O3 — CID 134249035

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide
SMILESCC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccc(C(C)C(=O)OC)cc1.[Br-]
InChIInChI=1S/C25H34N2O3.BrH/c1-7-27(8-2,17-23(28)26-24-18(3)10-9-11-19(24)4)16-21-12-14-22(15-13-21)20(5)25(29)30-6;/h9-15,20H,7-8,16-17H2,1-6H3;1H
InChIKeyCDAHLZSWVHTOLT-UHFFFAOYSA-N
MW491.47 g/mol
LogP1.58
Rot. Bonds9

About [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide

[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide (PubChem CID 134249035) has the molecular formula C25H35BrN2O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide
PubChem CID134249035
Molecular FormulaC25H35BrN2O3
Molecular Weight491.47 g/mol
Exact Mass490.18
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide
SMILESCC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccc(C(C)C(=O)OC)cc1.[Br-]
InChIInChI=1S/C25H34N2O3.BrH/c1-7-27(8-2,17-23(28)26-24-18(3)10-9-11-19(24)4)16-21-12-14-22(15-13-21)20(5)25(29)30-6;/h9-15,20H,7-8,16-17H2,1-6H3;1H
InChIKeyCDAHLZSWVHTOLT-UHFFFAOYSA-N
XLogP1.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl]methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 155694476
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 15487
[2-(2,6-dimethylanilino)-2-oxoethyl]-triethylazanium
CID 3925
bis[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
CID 24832929
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-prop-2-enylazanium chloride
CID 21463
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-ethyl-methylazanium chloride
CID 87461534
2-(butan-2-ylamino)-N-(2,6-dimethylphenyl)acetamide
CID 21430532
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-(4-aminophenyl)propanoate
CID 3016109

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide (CID 134249035) is [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide is CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccc(C(C)C(=O)OC)cc1.[Br-].
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide?
The InChIKey is CDAHLZSWVHTOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3.BrH/c1-7-27(8-2,17-23(28)26-24-18(3)10-9-11-19(24)4)16-21-12-14-22(15-13-21)20(5)25(29)30-6;/h9-15,20H,7-8,16-17H2,1-6H3;1H.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide?
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide has a molecular weight of 491.47 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-[[4-(1-methoxy-1-oxopropan-2-yl)phenyl]methyl]azanium bromide is sourced from PubChem (CID 134249035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).