1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine

C39H86N6 — CID 160962368

IUPAC1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine
SMILESC.CC1CC(C)CN(C)C1.CC1CCN(C)CC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/C8H17N.C7H15N.3C6H13N.C5H11N.CH4/c1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;/h7-8H,4-6H2,1-3H3;7H,3-6H2,1-2H3;3*2-6H2,1H3;2-5H2,1H3;1H4
InChIKeySXEBSZCFQCWMLN-UHFFFAOYSA-N
MW639.16 g/mol
LogP7.60
Rot. Bonds

About 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine

1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine (PubChem CID 160962368) has the molecular formula C39H86N6 and a molecular weight of 639.16 g/mol. Its IUPAC name is 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine.

Molecular Properties

Compound Name1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine
PubChem CID160962368
Molecular FormulaC39H86N6
Molecular Weight639.16 g/mol
Exact Mass638.69
IUPAC Name1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine
SMILESC.CC1CC(C)CN(C)C1.CC1CCN(C)CC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1
InChIInChI=1S/C8H17N.C7H15N.3C6H13N.C5H11N.CH4/c1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;/h7-8H,4-6H2,1-3H3;7H,3-6H2,1-2H3;3*2-6H2,1H3;2-5H2,1H3;1H4
InChIKeySXEBSZCFQCWMLN-UHFFFAOYSA-N
XLogP7.60
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.16
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Quinuclidinium, 1,1'-tetramethylenebis(3-methyl-, diiodide
CID 3063244
Quinuclidinium, 1,1'-pentamethylenebis(3-methyl-, diiodide
CID 3063454
3-Methyl-1-[3-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1-azoniabicyclo[2.2.2]octane
CID 3062807
3-Methyl-1-[4-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane
CID 3063245
3-Methyl-1-[5-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
CID 3063455
3-Methyl-1-[7-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane
CID 3063634
3-Methyl-1-[6-(3-methyl-1-azoniabicyclo[2.2.2]octan-1-yl)hexyl]-1-azoniabicyclo[2.2.2]octane
CID 3063691
1-[4-(1-Azoniabicyclo[2.2.2]octan-1-yl)butyl]-1-azoniabicyclo[2.2.2]octane
CID 13552225
1-[5-(1-Azoniabicyclo[2.2.2]octan-1-yl)pentyl]-1-azoniabicyclo[2.2.2]octane
CID 24845974
1,6-Diazatricyclo[6.2.2.23,6]tetradecane
CID 53652087
Bis(1-azabicyclo[2.2.2]octane);butane
CID 70448144
Potassium;ethane;1-methylpiperidin-4-ide;4-methylpiperidin-1-ide;1-methyl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine;4-methyl-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine
CID 156707582

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine?
The IUPAC name of 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine (CID 160962368) is 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine.
What is the SMILES notation for 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine?
The canonical SMILES for 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine is C.CC1CC(C)CN(C)C1.CC1CCN(C)CC1.CN1CCCC1.CN1CCCCC1.CN1CCCCC1.CN1CCCCC1.
What is the InChIKey of 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine?
The InChIKey is SXEBSZCFQCWMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C7H15N.3C6H13N.C5H11N.CH4/c1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7;3*1-7-5-3-2-4-6-7;1-6-4-2-3-5-6;/h7-8H,4-6H2,1-3H3;7H,3-6H2,1-2H3;3*2-6H2,1H3;2-5H2,1H3;1H4.
What are the key properties of 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine?
1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine has a molecular weight of 639.16 g/mol, XLogP of 7.60, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperidine;methane;tris(1-methylpiperidine);1-methylpyrrolidine;1,3,5-trimethylpiperidine is sourced from PubChem (CID 160962368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).