2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate

C24H29N3O2 — CID 88611559

IUPAC2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate
SMILESCCN(CC)CCC[N+]1(CC(=O)[O-])C=NC(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-3-26(4-2)16-11-17-27(18-22(28)29)19-25-23(20-12-7-5-8-13-20)24(27)21-14-9-6-10-15-21/h5-10,12-15,19H,3-4,11,16-18H2,1-2H3
InChIKeyXTBJGFAYYJUCLE-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.85
Rot. Bonds10

About 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate

2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate (PubChem CID 88611559) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate
PubChem CID88611559
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate
SMILESCCN(CC)CCC[N+]1(CC(=O)[O-])C=NC(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C24H29N3O2/c1-3-26(4-2)16-11-17-27(18-22(28)29)19-25-23(20-12-7-5-8-13-20)24(27)21-14-9-6-10-15-21/h5-10,12-15,19H,3-4,11,16-18H2,1-2H3
InChIKeyXTBJGFAYYJUCLE-UHFFFAOYSA-N
XLogP2.85
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate?
The IUPAC name of 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate (CID 88611559) is 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate?
The canonical SMILES for 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate is CCN(CC)CCC[N+]1(CC(=O)[O-])C=NC(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate?
The InChIKey is XTBJGFAYYJUCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-3-26(4-2)16-11-17-27(18-22(28)29)19-25-23(20-12-7-5-8-13-20)24(27)21-14-9-6-10-15-21/h5-10,12-15,19H,3-4,11,16-18H2,1-2H3.
What are the key properties of 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate?
2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate has a molecular weight of 391.52 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(diethylamino)propyl]-4,5-diphenylimidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 88611559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).