18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane

C41H76N2 — CID 137398080

IUPAC18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane
SMILESC1CCCNC2C(CCC1)CCCCCCCC2C1CCCC(C2CCCCCCC3CCCCCCCNC32)CCC1
InChIInChI=1S/C41H76N2/c1-4-12-22-36-23-13-5-2-10-18-32-42-40(36)38(30-16-7-1)34-26-20-28-35(29-21-27-34)39-31-17-9-8-15-25-37-24-14-6-3-11-19-33-43-41(37)39/h34-43H,1-33H2
InChIKeyVNMHMRQBQXNGGL-UHFFFAOYSA-N
MW597.07 g/mol
LogP11.76
Rot. Bonds2

About 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane

18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane (PubChem CID 137398080) has the molecular formula C41H76N2 and a molecular weight of 597.07 g/mol. Its IUPAC name is 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane.

Molecular Properties

Compound Name18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane
PubChem CID137398080
Molecular FormulaC41H76N2
Molecular Weight597.07 g/mol
Exact Mass596.60
IUPAC Name18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane
SMILESC1CCCNC2C(CCC1)CCCCCCCC2C1CCCC(C2CCCCCCC3CCCCCCCNC32)CCC1
InChIInChI=1S/C41H76N2/c1-4-12-22-36-23-13-5-2-10-18-32-42-40(36)38(30-16-7-1)34-26-20-28-35(29-21-27-34)39-31-17-9-8-15-25-37-24-14-6-3-11-19-33-43-41(37)39/h34-43H,1-33H2
InChIKeyVNMHMRQBQXNGGL-UHFFFAOYSA-N
XLogP11.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.07
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane?
The IUPAC name of 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane (CID 137398080) is 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane.
What is the SMILES notation for 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane?
The canonical SMILES for 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane is C1CCCNC2C(CCC1)CCCCCCCC2C1CCCC(C2CCCCCCC3CCCCCCCNC32)CCC1.
What is the InChIKey of 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane?
The InChIKey is VNMHMRQBQXNGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76N2/c1-4-12-22-36-23-13-5-2-10-18-32-42-40(36)38(30-16-7-1)34-26-20-28-35(29-21-27-34)39-31-17-9-8-15-25-37-24-14-6-3-11-19-33-43-41(37)39/h34-43H,1-33H2.
What are the key properties of 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane?
18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane has a molecular weight of 597.07 g/mol, XLogP of 11.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane is sourced from PubChem (CID 137398080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).