2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate

C28H51N3O7Si4 — CID 87356592

IUPAC2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C16H38O5Si4.C12H13N3O2/c1-13-15(18-16(17)14(2)3)25(19-22(4,5)6,20-23(7,8)9)21-24(10,11)12;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h15H,2,13H2,1,3-12H3;7H,1-6H2
InChIKeyIAQVDQBSHKTJJU-UHFFFAOYSA-N
MW654.07 g/mol
LogP4.10
Rot. Bonds13

About 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate

2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate (PubChem CID 87356592) has the molecular formula C28H51N3O7Si4 and a molecular weight of 654.07 g/mol. Its IUPAC name is 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate
PubChem CID87356592
Molecular FormulaC28H51N3O7Si4
Molecular Weight654.07 g/mol
Exact Mass653.28
IUPAC Name2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C16H38O5Si4.C12H13N3O2/c1-13-15(18-16(17)14(2)3)25(19-22(4,5)6,20-23(7,8)9)21-24(10,11)12;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h15H,2,13H2,1,3-12H3;7H,1-6H2
InChIKeyIAQVDQBSHKTJJU-UHFFFAOYSA-N
XLogP4.10
TPSA97.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.07
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(hydroxymethyl)propane-1,3-diol;pyrrolidin-2-one;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate
CID 67766613
aziridin-1-yl propanoate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87696395
propanedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87307774
1-phosphanylethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 87894135
2,3-dimethylbut-2-enoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88506641
alumane;ethoxy-hydroxy-oxophosphanium;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 173131150
1-amino-1-ethoxyethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 90019921
(5-methyl-5-silyloxyhexan-3-yl) 2-methylprop-2-enoate;[1-silyl-1,1-bis(trimethylsilyloxy)butan-2-yl] 2-methylprop-2-enoate;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate
CID 173156428
alumane;phosphoric acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 173403371
[2-hydroxy-3-[1-tris(trimethylsilyloxy)silylpropoxy]propyl] 2-methylprop-2-enoate
CID 22134039
chromium;octanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 88682877
(2S)-4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 174511247

Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate?
The IUPAC name of 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate (CID 87356592) is 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate?
The canonical SMILES for 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate?
The InChIKey is IAQVDQBSHKTJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H38O5Si4.C12H13N3O2/c1-13-15(18-16(17)14(2)3)25(19-22(4,5)6,20-23(7,8)9)21-24(10,11)12;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h15H,2,13H2,1,3-12H3;7H,1-6H2.
What are the key properties of 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate?
2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate has a molecular weight of 654.07 g/mol, XLogP of 4.10, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione;1-tris(trimethylsilyloxy)silylpropyl 2-methylprop-2-enoate is sourced from PubChem (CID 87356592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).