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

C17H28N4O5Si — CID 173243580

IUPAC1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC([SiH3])C(N)(OC)OC.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H15NO3Si/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-7-4(10)5(6,8-2)9-3/h7H,1-6H2;4H,6H2,1-3,10H3
InChIKeyKMWZZKLUXZKIRT-UHFFFAOYSA-N
MW396.52 g/mol
LogP-2.59
Rot. Bonds7

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

1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 173243580) has the molecular formula C17H28N4O5Si and a molecular weight of 396.52 g/mol. Its IUPAC name is 1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID173243580
Molecular FormulaC17H28N4O5Si
Molecular Weight396.52 g/mol
Exact Mass396.18
IUPAC Name1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC([SiH3])C(N)(OC)OC.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H15NO3Si/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-7-4(10)5(6,8-2)9-3/h7H,1-6H2;4H,6H2,1-3,10H3
InChIKeyKMWZZKLUXZKIRT-UHFFFAOYSA-N
XLogP-2.59
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 173243580) is 1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is COC([SiH3])C(N)(OC)OC.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KMWZZKLUXZKIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C5H15NO3Si/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-7-4(10)5(6,8-2)9-3/h7H,1-6H2;4H,6H2,1-3,10H3.
What are the key properties of 1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 396.52 g/mol, XLogP of -2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethoxy-2-silylethanamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 173243580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).