1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C17H26N4O4 — CID 87096902

IUPAC1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOC(C)(N)OC.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H13NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4-8-5(2,6)7-3/h7H,1-6H2;4,6H2,1-3H3
InChIKeyJXLDISBAFXKFEH-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.52
Rot. Bonds6

About 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87096902) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87096902
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOC(C)(N)OC.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H13NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4-8-5(2,6)7-3/h7H,1-6H2;4,6H2,1-3H3
InChIKeyJXLDISBAFXKFEH-UHFFFAOYSA-N
XLogP-0.52
TPSA87.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 87252566
CID 87252566
CID 87490100
CID 87490100
CID 88197388
CID 88197388
CID 88402102
CID 88402102
CID 88707045
CID 88707045
CID 88810177
CID 88810177
CID 90000037
CID 90000037
CID 90019921
CID 90019921
CID 173243580
CID 173243580

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87096902) is 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCOC(C)(N)OC.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JXLDISBAFXKFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C5H13NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-4-8-5(2,6)7-3/h7H,1-6H2;4,6H2,1-3H3.
What are the key properties of 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 350.42 g/mol, XLogP of -0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87096902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).