[5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate

C20H25N4O12+ — CID 57316262

IUPAC[5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate
SMILESCC(=O)OC1=C(OC(C)=O)N(C(C)=O)C([N+]2(C=O)CN(C=O)C(OC(C)=O)C2OC(C)=O)N1C(C)=O
InChIInChI=1S/C20H25N4O12/c1-10(27)22-16(33-12(3)29)17(34-13(4)30)23(11(2)28)20(22)24(9-26)7-21(8-25)18(35-14(5)31)19(24)36-15(6)32/h8-9,18-20H,7H2,1-6H3/q+1
InChIKeyYTXXVISSSQVFAF-UHFFFAOYSA-N
MW513.44 g/mol
LogP-1.59
Rot. Bonds7

About [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate

[5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate (PubChem CID 57316262) has the molecular formula C20H25N4O12+ and a molecular weight of 513.44 g/mol. Its IUPAC name is [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate
PubChem CID57316262
Molecular FormulaC20H25N4O12+
Molecular Weight513.44 g/mol
Exact Mass513.15
IUPAC Name[5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate
SMILESCC(=O)OC1=C(OC(C)=O)N(C(C)=O)C([N+]2(C=O)CN(C=O)C(OC(C)=O)C2OC(C)=O)N1C(C)=O
InChIInChI=1S/C20H25N4O12/c1-10(27)22-16(33-12(3)29)17(34-13(4)30)23(11(2)28)20(22)24(9-26)7-21(8-25)18(35-14(5)31)19(24)36-15(6)32/h8-9,18-20H,7H2,1-6H3/q+1
InChIKeyYTXXVISSSQVFAF-UHFFFAOYSA-N
XLogP-1.59
TPSA183.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate?
The IUPAC name of [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate (CID 57316262) is [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate.
What is the SMILES notation for [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate?
The canonical SMILES for [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate is CC(=O)OC1=C(OC(C)=O)N(C(C)=O)C([N+]2(C=O)CN(C=O)C(OC(C)=O)C2OC(C)=O)N1C(C)=O.
What is the InChIKey of [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate?
The InChIKey is YTXXVISSSQVFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N4O12/c1-10(27)22-16(33-12(3)29)17(34-13(4)30)23(11(2)28)20(22)24(9-26)7-21(8-25)18(35-14(5)31)19(24)36-15(6)32/h8-9,18-20H,7H2,1-6H3/q+1.
What are the key properties of [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate?
[5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate has a molecular weight of 513.44 g/mol, XLogP of -1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-1-(1,3-diacetyl-4,5-diacetyloxy-2H-imidazol-2-yl)-1,3-diformylimidazolidin-1-ium-4-yl] acetate is sourced from PubChem (CID 57316262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).