2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C23H37N3O2 — CID 146500620

IUPAC2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)CCCC(C)(C)C.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C11H24/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-10(2,3)8-7-9-11(4,5)6/h7H,1-6H2;7-9H2,1-6H3
InChIKeyAPPTXDHBBFFXTJ-UHFFFAOYSA-N
MW387.57 g/mol
LogP3.43
Rot. Bonds5

About 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 146500620) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID146500620
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)CCCC(C)(C)C.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C11H24/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-10(2,3)8-7-9-11(4,5)6/h7H,1-6H2;7-9H2,1-6H3
InChIKeyAPPTXDHBBFFXTJ-UHFFFAOYSA-N
XLogP3.43
TPSA43.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 146500620) is 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CC(C)(C)CCCC(C)(C)C.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is APPTXDHBBFFXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C11H24/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-10(2,3)8-7-9-11(4,5)6/h7H,1-6H2;7-9H2,1-6H3.
What are the key properties of 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 387.57 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylheptane;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 146500620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).