triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium

C12H22N3O3+ — CID 20510900

IUPACtriethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium
SMILESCC[N+](CC)(CC)Cc1[nH]c(=O)[nH]c1C(=O)OC
InChIInChI=1S/C12H21N3O3/c1-5-15(6-2,7-3)8-9-10(11(16)18-4)14-12(17)13-9/h5-8H2,1-4H3,(H-,13,14,16,17)/p+1
InChIKeyCYXNTFDRNICNGG-UHFFFAOYSA-O
MW256.33 g/mol
LogP0.87
Rot. Bonds6

About triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium

triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium (PubChem CID 20510900) has the molecular formula C12H22N3O3+ and a molecular weight of 256.33 g/mol. Its IUPAC name is triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium.

Molecular Properties

Compound Nametriethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium
PubChem CID20510900
Molecular FormulaC12H22N3O3+
Molecular Weight256.33 g/mol
Exact Mass256.17
IUPAC Nametriethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium
SMILESCC[N+](CC)(CC)Cc1[nH]c(=O)[nH]c1C(=O)OC
InChIInChI=1S/C12H21N3O3/c1-5-15(6-2,7-3)8-9-10(11(16)18-4)14-12(17)13-9/h5-8H2,1-4H3,(H-,13,14,16,17)/p+1
InChIKeyCYXNTFDRNICNGG-UHFFFAOYSA-O
XLogP0.87
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium?
The IUPAC name of triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium (CID 20510900) is triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium.
What is the SMILES notation for triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium?
The canonical SMILES for triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium is CC[N+](CC)(CC)Cc1[nH]c(=O)[nH]c1C(=O)OC.
What is the InChIKey of triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium?
The InChIKey is CYXNTFDRNICNGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N3O3/c1-5-15(6-2,7-3)8-9-10(11(16)18-4)14-12(17)13-9/h5-8H2,1-4H3,(H-,13,14,16,17)/p+1.
What are the key properties of triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium?
triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium has a molecular weight of 256.33 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(5-methoxycarbonyl-2-oxo-1,3-dihydroimidazol-4-yl)methyl]azanium is sourced from PubChem (CID 20510900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).