bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane

C42H88N4 — CID 162091138

IUPACbis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane
SMILESC.C.C.C.CC1CC2CCC(C1)N2C.CC1CC2CCC(C1)N2C.CC1CC2CCCC(C1)N2C.CC1CC2CCCC(C1)N2C
InChIInChI=1S/2C10H19N.2C9H17N.4CH4/c2*1-8-6-9-4-3-5-10(7-8)11(9)2;2*1-7-5-8-3-4-9(6-7)10(8)2;;;;/h2*8-10H,3-7H2,1-2H3;2*7-9H,3-6H2,1-2H3;4*1H4
InChIKeyZDPXNGIHSVUXIM-UHFFFAOYSA-N
MW649.19 g/mol
LogP10.84
Rot. Bonds

About bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane

bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane (PubChem CID 162091138) has the molecular formula C42H88N4 and a molecular weight of 649.19 g/mol. Its IUPAC name is bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane.

Molecular Properties

Compound Namebis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane
PubChem CID162091138
Molecular FormulaC42H88N4
Molecular Weight649.19 g/mol
Exact Mass648.70
IUPAC Namebis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane
SMILESC.C.C.C.CC1CC2CCC(C1)N2C.CC1CC2CCC(C1)N2C.CC1CC2CCCC(C1)N2C.CC1CC2CCCC(C1)N2C
InChIInChI=1S/2C10H19N.2C9H17N.4CH4/c2*1-8-6-9-4-3-5-10(7-8)11(9)2;2*1-7-5-8-3-4-9(6-7)10(8)2;;;;/h2*8-10H,3-7H2,1-2H3;2*7-9H,3-6H2,1-2H3;4*1H4
InChIKeyZDPXNGIHSVUXIM-UHFFFAOYSA-N
XLogP10.84
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.19
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine
CID 157649072
Carbanide;10,12-dimethyl-6-azoniaspiro[5.6]dodecane;11,12-dimethyl-6-azoniaspiro[5.6]dodecane;6,7,8,9,10,11-hexamethyl-5-azoniaspiro[4.6]undecane;7-methyl-6-azoniaspiro[5.6]dodecane;10-methyl-6-azoniaspiro[5.6]dodecane;11-methyl-6-azoniaspiro[5.6]dodecane;6,7,9,10,11-pentamethyl-5-azoniaspiro[4.6]undecane
CID 157710910
3,9-dimethyl-9-azabicyclo[3.3.1]nonane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
CID 157896755
3,9-Dimethyl-9-azabicyclo[3.3.1]nonane;3,8-dimethyl-8-azabicyclo[3.2.1]octane;3-methyl-1-azabicyclo[2.2.2]octane
CID 157896756
2,3-Dimethylpentane;8-methyl-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane;1-methyl-2-(2-methylpropyl)piperidine;1-methyl-3-(2-methylpropyl)piperidine;1-methyl-4-(2-methylpropyl)piperidine;1-methyl-3-(2-methylpropyl)pyrrolidine;bis(2-methylpentane)
CID 158695141
Bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane)
CID 159018207
bis((1R,5S)-3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);bis(3,9-di(propan-2-yl)-9-azabicyclo[3.3.1]nonane);3,8-di(propan-2-yl)-8-azabicyclo[3.2.1]octane
CID 159629587
Bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane
CID 160848388
8-Methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;1-methyl-4-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpyrrolidine;4-propan-2-yl-1-azabicyclo[2.2.2]octane
CID 161642192
3,10-Dimethyl-10-azabicyclo[4.3.1]decane;3,9-dimethyl-9-azabicyclo[3.3.1]nonane;bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine
CID 162171737
4-Tert-butyl-1,2-dimethylpiperidine;4-tert-butyl-1,3-dimethylpiperidine;4-tert-butyl-1,4-dimethylpiperidine;6-tert-butyl-3-methyl-3-azabicyclo[3.1.0]hexane;3-tert-butyl-8-methyl-8-azabicyclo[3.2.1]octane;4-tert-butyl-1-methylpiperidine
CID 165008942

Frequently Asked Questions

What is the IUPAC name of bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane?
The IUPAC name of bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane (CID 162091138) is bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane.
What is the SMILES notation for bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane?
The canonical SMILES for bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane is C.C.C.C.CC1CC2CCC(C1)N2C.CC1CC2CCC(C1)N2C.CC1CC2CCCC(C1)N2C.CC1CC2CCCC(C1)N2C.
What is the InChIKey of bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane?
The InChIKey is ZDPXNGIHSVUXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19N.2C9H17N.4CH4/c2*1-8-6-9-4-3-5-10(7-8)11(9)2;2*1-7-5-8-3-4-9(6-7)10(8)2;;;;/h2*8-10H,3-7H2,1-2H3;2*7-9H,3-6H2,1-2H3;4*1H4.
What are the key properties of bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane?
bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane has a molecular weight of 649.19 g/mol, XLogP of 10.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,9-dimethyl-9-azabicyclo[3.3.1]nonane);bis(3,8-dimethyl-8-azabicyclo[3.2.1]octane);methane is sourced from PubChem (CID 162091138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).