1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine

C53H95N5OS — CID 167558076

IUPAC1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine
SMILESCC1CC1.CC1CCCCC1.CN1CCC(C)(C)CC1.CN1CCN(C)CC1.CN1CCOCC1.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cccnc1.Cc1cccs1
InChIInChI=1S/C12H18.C8H17N.C7H14.C6H14N2.C6H7N.C5H11NO.C5H6S.C4H8/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-8(2)4-6-9(3)7-5-8;1-7-5-3-2-4-6-7;1-7-3-5-8(2)6-4-7;1-6-3-2-4-7-5-6;1-6-2-4-7-5-3-6;1-5-3-2-4-6-5;1-4-2-3-4/h1-6H3;4-7H2,1-3H3;7H,2-6H2,1H3;3-6H2,1-2H3;2-5H,1H3;2-5H2,1H3;2-4H,1H3;4H,2-3H2,1H3
InChIKeyDGXHIZYAWCECHT-UHFFFAOYSA-N
MW850.44 g/mol
LogP12.54
Rot. Bonds

About 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine

1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine (PubChem CID 167558076) has the molecular formula C53H95N5OS and a molecular weight of 850.44 g/mol. Its IUPAC name is 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine.

Molecular Properties

Compound Name1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine
PubChem CID167558076
Molecular FormulaC53H95N5OS
Molecular Weight850.44 g/mol
Exact Mass849.73
IUPAC Name1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine
SMILESCC1CC1.CC1CCCCC1.CN1CCC(C)(C)CC1.CN1CCN(C)CC1.CN1CCOCC1.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cccnc1.Cc1cccs1
InChIInChI=1S/C12H18.C8H17N.C7H14.C6H14N2.C6H7N.C5H11NO.C5H6S.C4H8/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-8(2)4-6-9(3)7-5-8;1-7-5-3-2-4-6-7;1-7-3-5-8(2)6-4-7;1-6-3-2-4-7-5-6;1-6-2-4-7-5-3-6;1-5-3-2-4-6-5;1-4-2-3-4/h1-6H3;4-7H2,1-3H3;7H,2-6H2,1H3;3-6H2,1-2H3;2-5H,1H3;2-5H2,1H3;2-4H,1H3;4H,2-3H2,1H3
InChIKeyDGXHIZYAWCECHT-UHFFFAOYSA-N
XLogP12.54
TPSA35.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.44
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine with MolForge

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Related Compounds

bis(1-methylpiperidine);1-methylpyrrolidine;2-methylthiophene
CID 159226924
methylcyclohexane;bis(1-methylpiperidine);4-methylpyridine
CID 157352684
ethane;methylcyclohexane;2-methylpyridine;3-methylpyridine;toluene
CID 158414729
ethane;1-methyl-4-(4-methylphenyl)piperazine;3-methylpyridine
CID 177158844
acetamide;3-methylpyridine;1-methylpyrrolidine
CID 143564714
ethylbenzene;5-ethyl-1,3-thiazole;methylcycloheptane;toluene
CID 158780591
bis(3-methylpyridine);palladium(2+);dichloride
CID 71466702
bis(3-methylpyridine);platinum(2+);dichloride
CID 23341677
ethane;3-methylpyridine;hydroiodide
CID 143140941
N-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)pyridine-3-carboxamide
CID 3241321
2-methylthiophene
CID 143626612
4-[(R)-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)-pyridin-3-ylmethyl]morpholine
CID 97279651

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine?
The IUPAC name of 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine (CID 167558076) is 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine.
What is the SMILES notation for 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine?
The canonical SMILES for 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine is CC1CC1.CC1CCCCC1.CN1CCC(C)(C)CC1.CN1CCN(C)CC1.CN1CCOCC1.Cc1c(C)c(C)c(C)c(C)c1C.Cc1cccnc1.Cc1cccs1.
What is the InChIKey of 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine?
The InChIKey is DGXHIZYAWCECHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C8H17N.C7H14.C6H14N2.C6H7N.C5H11NO.C5H6S.C4H8/c1-7-8(2)10(4)12(6)11(5)9(7)3;1-8(2)4-6-9(3)7-5-8;1-7-5-3-2-4-6-7;1-7-3-5-8(2)6-4-7;1-6-3-2-4-7-5-6;1-6-2-4-7-5-3-6;1-5-3-2-4-6-5;1-4-2-3-4/h1-6H3;4-7H2,1-3H3;7H,2-6H2,1H3;3-6H2,1-2H3;2-5H,1H3;2-5H2,1H3;2-4H,1H3;4H,2-3H2,1H3.
What are the key properties of 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine?
1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine has a molecular weight of 850.44 g/mol, XLogP of 12.54, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylpiperazine;1,2,3,4,5,6-hexamethylbenzene;methylcyclohexane;methylcyclopropane;4-methylmorpholine;3-methylpyridine;2-methylthiophene;1,4,4-trimethylpiperidine is sourced from PubChem (CID 167558076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).