2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C23H32N4O8 — CID 88608530

IUPAC2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)OCCNCC(COC(C)=O)OC(C)=O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C11H19NO6/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-8(13)16-5-4-12-6-11(18-10(3)15)7-17-9(2)14/h7H,1-6H2;11-12H,4-7H2,1-3H3
InChIKeyDGBIZABFAGEPIN-UHFFFAOYSA-N
MW492.53 g/mol
LogP-1.19
Rot. Bonds11

About 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 88608530) has the molecular formula C23H32N4O8 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID88608530
Molecular FormulaC23H32N4O8
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(=O)OCCNCC(COC(C)=O)OC(C)=O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C11H19NO6/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-8(13)16-5-4-12-6-11(18-10(3)15)7-17-9(2)14/h7H,1-6H2;11-12H,4-7H2,1-3H3
InChIKeyDGBIZABFAGEPIN-UHFFFAOYSA-N
XLogP-1.19
TPSA134.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 88608530) is 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(=O)OCCNCC(COC(C)=O)OC(C)=O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DGBIZABFAGEPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C11H19NO6/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-8(13)16-5-4-12-6-11(18-10(3)15)7-17-9(2)14/h7H,1-6H2;11-12H,4-7H2,1-3H3.
What are the key properties of 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 492.53 g/mol, XLogP of -1.19, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diacetyloxypropylamino)ethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 88608530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).