2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate

C25H24Cl3N3O6 — CID 67440408

IUPAC2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate
SMILESCN(CCC1=NC=C[N+]1(C(=O)[O-])c1ccc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H24Cl3N3O6/c1-25(2,3)37-23(33)30(4)11-9-20-29-10-12-31(20,24(34)35)16-5-7-17(8-6-16)36-22(32)21-18(27)13-15(26)14-19(21)28/h5-8,10,12-14H,9,11H2,1-4H3
InChIKeyPXHXBEXGMKGWGM-UHFFFAOYSA-N
MW568.84 g/mol
LogP5.66
Rot. Bonds6

About 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate (PubChem CID 67440408) has the molecular formula C25H24Cl3N3O6 and a molecular weight of 568.84 g/mol. Its IUPAC name is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate
PubChem CID67440408
Molecular FormulaC25H24Cl3N3O6
Molecular Weight568.84 g/mol
Exact Mass567.07
IUPAC Name2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate
SMILESCN(CCC1=NC=C[N+]1(C(=O)[O-])c1ccc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H24Cl3N3O6/c1-25(2,3)37-23(33)30(4)11-9-20-29-10-12-31(20,24(34)35)16-5-7-17(8-6-16)36-22(32)21-18(27)13-15(26)14-19(21)28/h5-8,10,12-14H,9,11H2,1-4H3
InChIKeyPXHXBEXGMKGWGM-UHFFFAOYSA-N
XLogP5.66
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate?
The IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate (CID 67440408) is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate.
What is the SMILES notation for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate?
The canonical SMILES for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate is CN(CCC1=NC=C[N+]1(C(=O)[O-])c1ccc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate?
The InChIKey is PXHXBEXGMKGWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3N3O6/c1-25(2,3)37-23(33)30(4)11-9-20-29-10-12-31(20,24(34)35)16-5-7-17(8-6-16)36-22(32)21-18(27)13-15(26)14-19(21)28/h5-8,10,12-14H,9,11H2,1-4H3.
What are the key properties of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate?
2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate has a molecular weight of 568.84 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(2,4,6-trichlorobenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 67440408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).