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

C16H24N4O4 — CID 90019921

IUPAC1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOC(C)(N)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3-7-4(2,5)6/h7H,1-6H2;6H,3,5H2,1-2H3
InChIKeyZHHQVFURPGKFBP-UHFFFAOYSA-N
MW336.39 g/mol
LogP-1.17
Rot. Bonds5

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

1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 90019921) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID90019921
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOC(C)(N)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3-7-4(2,5)6/h7H,1-6H2;6H,3,5H2,1-2H3
InChIKeyZHHQVFURPGKFBP-UHFFFAOYSA-N
XLogP-1.17
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
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

Aminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87067384
1-Aminopropan-1-ol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87091367
1-Aminoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87091436
Methylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87091475
1-Ethoxy-1-methoxyethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87096902
1-[Ethoxy(methoxy)methoxy]ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87252566
2-Aminoethyl propanoate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87490100
Ethylaminomethanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87525234
Hydroxymethyl acetate;methanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87882006
3-(3-Aminopropoxy)propan-1-amine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88810177
2-(Methoxymethoxy)ethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 90000037
Azane;2-hydroxyethyl acetate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 155123448

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 90019921) is 1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCOC(C)(N)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZHHQVFURPGKFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C4H11NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3-7-4(2,5)6/h7H,1-6H2;6H,3,5H2,1-2H3.
What are the key properties of 1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 336.39 g/mol, XLogP of -1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 90019921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).