1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one

C26H50N4O2 — CID 150756332

IUPAC1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one
SMILESCC(C)(C)CCCCCC(=O)N1N2CCCCCCN1N2C(=O)CCCCCC(C)(C)C
InChIInChI=1S/C26H50N4O2/c1-25(2,3)19-13-9-11-17-23(31)29-27-21-15-7-8-16-22-28(29)30(27)24(32)18-12-10-14-20-26(4,5)6/h7-22H2,1-6H3
InChIKeyJWXOSMBARRPDOH-UHFFFAOYSA-N
MW450.71 g/mol
LogP6.49
Rot. Bonds10

About 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one

1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one (PubChem CID 150756332) has the molecular formula C26H50N4O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one.

Molecular Properties

Compound Name1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one
PubChem CID150756332
Molecular FormulaC26H50N4O2
Molecular Weight450.71 g/mol
Exact Mass450.39
IUPAC Name1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one
SMILESCC(C)(C)CCCCCC(=O)N1N2CCCCCCN1N2C(=O)CCCCCC(C)(C)C
InChIInChI=1S/C26H50N4O2/c1-25(2,3)19-13-9-11-17-23(31)29-27-21-15-7-8-16-22-28(29)30(27)24(32)18-12-10-14-20-26(4,5)6/h7-22H2,1-6H3
InChIKeyJWXOSMBARRPDOH-UHFFFAOYSA-N
XLogP6.49
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one?
The IUPAC name of 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one (CID 150756332) is 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one.
What is the SMILES notation for 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one?
The canonical SMILES for 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one is CC(C)(C)CCCCCC(=O)N1N2CCCCCCN1N2C(=O)CCCCCC(C)(C)C.
What is the InChIKey of 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one?
The InChIKey is JWXOSMBARRPDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O2/c1-25(2,3)19-13-9-11-17-23(31)29-27-21-15-7-8-16-22-28(29)30(27)24(32)18-12-10-14-20-26(4,5)6/h7-22H2,1-6H3.
What are the key properties of 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one?
1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one has a molecular weight of 450.71 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(7,7-dimethyloctanoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]-7,7-dimethyloctan-1-one is sourced from PubChem (CID 150756332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).