[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium

C17H28NO3+ — CID 176583046

IUPAC[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
SMILESCC(C)[N+](CC(=O)c1ccc(O)c(O)c1)(C(C)C)C(C)C
InChIInChI=1S/C17H27NO3/c1-11(2)18(12(3)4,13(5)6)10-17(21)14-7-8-15(19)16(20)9-14/h7-9,11-13H,10H2,1-6H3,(H-,19,20,21)/p+1
InChIKeyXXHSLQJCMBEKCQ-UHFFFAOYSA-O
MW294.42 g/mol
LogP3.32
Rot. Bonds6

About [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium

[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium (PubChem CID 176583046) has the molecular formula C17H28NO3+ and a molecular weight of 294.42 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
PubChem CID176583046
Molecular FormulaC17H28NO3+
Molecular Weight294.42 g/mol
Exact Mass294.21
IUPAC Name[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
SMILESCC(C)[N+](CC(=O)c1ccc(O)c(O)c1)(C(C)C)C(C)C
InChIInChI=1S/C17H27NO3/c1-11(2)18(12(3)4,13(5)6)10-17(21)14-7-8-15(19)16(20)9-14/h7-9,11-13H,10H2,1-6H3,(H-,19,20,21)/p+1
InChIKeyXXHSLQJCMBEKCQ-UHFFFAOYSA-O
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
CID 4866773
1-(3,4-dihydroxyphenyl)-2-[ethyl(propan-2-yl)amino]ethanone
CID 43795104
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
1-(3,4-dihydroxyphenyl)-2-(1-methoxyethylamino)ethanone
CID 3026295
1-(3,4-dihydroxyphenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752795
2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide
CID 171375929
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112626494
1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 142609418
3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide
CID 103956449

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium (CID 176583046) is [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium is CC(C)[N+](CC(=O)c1ccc(O)c(O)c1)(C(C)C)C(C)C.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium?
The InChIKey is XXHSLQJCMBEKCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27NO3/c1-11(2)18(12(3)4,13(5)6)10-17(21)14-7-8-15(19)16(20)9-14/h7-9,11-13H,10H2,1-6H3,(H-,19,20,21)/p+1.
What are the key properties of [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium?
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium has a molecular weight of 294.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium is sourced from PubChem (CID 176583046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).