2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate

C8H14N2O2 — CID 172767554

IUPAC2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
SMILESCCC[N+]1(CC(=O)[O-])C=NCC1
InChIInChI=1S/C8H14N2O2/c1-2-4-10(6-8(11)12)5-3-9-7-10/h7H,2-6H2,1H3
InChIKeyMNDPYIRCIXDDLE-UHFFFAOYSA-N
MW170.21 g/mol
LogP-1.00
Rot. Bonds4

About 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate

2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate (PubChem CID 172767554) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
PubChem CID172767554
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
SMILESCCC[N+]1(CC(=O)[O-])C=NCC1
InChIInChI=1S/C8H14N2O2/c1-2-4-10(6-8(11)12)5-3-9-7-10/h7H,2-6H2,1H3
InChIKeyMNDPYIRCIXDDLE-UHFFFAOYSA-N
XLogP-1.00
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 57265843
2-(1-hexadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 70259579
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
2-(1-hydroxy-2-methyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 134482060
2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate
CID 177478708
2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961
disodium;ditridecyl 4,5-dihydroimidazol-1-ium-1,1-dicarboxylate;hydride
CID 173462212
sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate
CID 59288989
dialuminum;ethanolate;triacetate
CID 173401507
1-ethenyl-1-hexadecyl-4,5-dihydroimidazol-1-ium
CID 22365597
indium(1+);propanoate
CID 101213769
trisodium;propanoate
CID 86625665

Frequently Asked Questions

What is the IUPAC name of 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
The IUPAC name of 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate (CID 172767554) is 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
The canonical SMILES for 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate is CCC[N+]1(CC(=O)[O-])C=NCC1.
What is the InChIKey of 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
The InChIKey is MNDPYIRCIXDDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-4-10(6-8(11)12)5-3-9-7-10/h7H,2-6H2,1H3.
What are the key properties of 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate?
2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate has a molecular weight of 170.21 g/mol, XLogP of -1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate is sourced from PubChem (CID 172767554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).