2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane

C52H109N5 — CID 159514139

IUPAC2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane
SMILESCC.CC.CC.CC.CC.CC1CC2CC(C1)N2C.CC1CC2CC(C1)N2C.CC1CC2CC1CN2C.CC1CC2CCC(C1)N2C.CC1CC2CCC1CN2C
InChIInChI=1S/2C9H17N.3C8H15N.5C2H6/c1-7-5-9-4-3-8(7)6-10(9)2;1-7-5-8-3-4-9(6-7)10(8)2;1-6-3-8-4-7(6)5-9(8)2;2*1-6-3-7-5-8(4-6)9(7)2;5*1-2/h2*7-9H,3-6H2,1-2H3;3*6-8H,3-5H2,1-2H3;5*1-2H3
InChIKeyMAYRTSKPCPFQEY-UHFFFAOYSA-N
MW804.48 g/mol
LogP13.07
Rot. Bonds

About 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane

2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane (PubChem CID 159514139) has the molecular formula C52H109N5 and a molecular weight of 804.48 g/mol. Its IUPAC name is 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane.

Molecular Properties

Compound Name2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane
PubChem CID159514139
Molecular FormulaC52H109N5
Molecular Weight804.48 g/mol
Exact Mass803.87
IUPAC Name2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane
SMILESCC.CC.CC.CC.CC.CC1CC2CC(C1)N2C.CC1CC2CC(C1)N2C.CC1CC2CC1CN2C.CC1CC2CCC(C1)N2C.CC1CC2CCC1CN2C
InChIInChI=1S/2C9H17N.3C8H15N.5C2H6/c1-7-5-9-4-3-8(7)6-10(9)2;1-7-5-8-3-4-9(6-7)10(8)2;1-6-3-8-4-7(6)5-9(8)2;2*1-6-3-7-5-8(4-6)9(7)2;5*1-2/h2*7-9H,3-6H2,1-2H3;3*6-8H,3-5H2,1-2H3;5*1-2H3
InChIKeyMAYRTSKPCPFQEY-UHFFFAOYSA-N
XLogP13.07
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.48
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane with MolForge

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Related Compounds

2,5-Dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane;methane
CID 157398714
2-Methyl-2-azabicyclo[2.2.1]heptane;3-methyl-3-azabicyclo[3.1.1]heptane;6-methyl-6-azabicyclo[3.1.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane;8-methyl-8-azabicyclo[3.2.1]octane
CID 158601922
2,5-Dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane;methane
CID 159321894
2,5-Dimethyl-2-azabicyclo[2.2.1]heptane;3,6-dimethyl-6-azabicyclo[3.1.1]heptane;2,5-dimethyl-2-azabicyclo[2.2.2]octane;ethane;methane;6-methyl-3-(3-methylpentan-3-yl)-6-azabicyclo[3.1.1]heptane;8-methyl-3-(3-methylpentan-3-yl)-8-azabicyclo[3.2.1]octane
CID 161375107
2,5-Dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane;methane
CID 161984156

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane?
The IUPAC name of 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane (CID 159514139) is 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane.
What is the SMILES notation for 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane?
The canonical SMILES for 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane is CC.CC.CC.CC.CC.CC1CC2CC(C1)N2C.CC1CC2CC(C1)N2C.CC1CC2CC1CN2C.CC1CC2CCC(C1)N2C.CC1CC2CCC1CN2C.
What is the InChIKey of 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane?
The InChIKey is MAYRTSKPCPFQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H17N.3C8H15N.5C2H6/c1-7-5-9-4-3-8(7)6-10(9)2;1-7-5-8-3-4-9(6-7)10(8)2;1-6-3-8-4-7(6)5-9(8)2;2*1-6-3-7-5-8(4-6)9(7)2;5*1-2/h2*7-9H,3-6H2,1-2H3;3*6-8H,3-5H2,1-2H3;5*1-2H3.
What are the key properties of 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane?
2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane has a molecular weight of 804.48 g/mol, XLogP of 13.07, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-azabicyclo[2.2.1]heptane;bis(3,6-dimethyl-6-azabicyclo[3.1.1]heptane);2,5-dimethyl-2-azabicyclo[2.2.2]octane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;ethane is sourced from PubChem (CID 159514139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).