ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate

C20H27N2O3+ — CID 87585426

IUPACethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
SMILESCCCCC(C(=O)OCC)n1cc[n+](CC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H27N2O3/c1-4-6-7-18(20(24)25-5-2)22-13-12-21(15-22)14-19(23)17-10-8-16(3)9-11-17/h8-13,15,18H,4-7,14H2,1-3H3/q+1
InChIKeyMCTTVZDBYNZRJJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.26
Rot. Bonds9

About ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate

ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate (PubChem CID 87585426) has the molecular formula C20H27N2O3+ and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
PubChem CID87585426
Molecular FormulaC20H27N2O3+
Molecular Weight343.45 g/mol
Exact Mass343.20
IUPAC Nameethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
SMILESCCCCC(C(=O)OCC)n1cc[n+](CC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C20H27N2O3/c1-4-6-7-18(20(24)25-5-2)22-13-12-21(15-22)14-19(23)17-10-8-16(3)9-11-17/h8-13,15,18H,4-7,14H2,1-3H3/q+1
InChIKeyMCTTVZDBYNZRJJ-UHFFFAOYSA-N
XLogP3.26
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate
CID 11441629
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
5-butyl-4-methylidene-1-(4-methylphenyl)nonan-1-one
CID 101165457
ethyl (2S)-2-[3-[[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]imidazol-1-ium-1-yl]methyl]imidazol-3-ium-1-yl]propanoate
CID 101468230
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
CID 166923752
2-ethylhexanoyl 4-methylbenzenecarboperoxoate
CID 154000773
ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate
CID 6423083
ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate
CID 3693234
(2R,3S)-2,3-dihydroxy-1-(4-methylphenyl)heptan-1-one
CID 134930916
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
The IUPAC name of ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate (CID 87585426) is ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate.
What is the SMILES notation for ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
The canonical SMILES for ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate is CCCCC(C(=O)OCC)n1cc[n+](CC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
The InChIKey is MCTTVZDBYNZRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O3/c1-4-6-7-18(20(24)25-5-2)22-13-12-21(15-22)14-19(23)17-10-8-16(3)9-11-17/h8-13,15,18H,4-7,14H2,1-3H3/q+1.
What are the key properties of ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate?
ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate has a molecular weight of 343.45 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]hexanoate is sourced from PubChem (CID 87585426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).