1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane

C55H133N5 — CID 159328824

IUPAC1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CCN(C)CC1.CC1CCC(C)CC1.CC1CCN(C)CC1.CC1CCN(C)CC1.CN1CCN(C)CC1
InChIInChI=1S/C8H16.2C7H15N.C7H13N.C6H14N2.10C2H6/c5*1-7-3-5-8(2)6-4-7;10*1-2/h7-8H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3;3H,4-6H2,1-2H3;3-6H2,1-2H3;10*1-2H3
InChIKeyLESGJOYFSYFTNK-UHFFFAOYSA-N
MW864.70 g/mol
LogP16.92
Rot. Bonds

About 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane

1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane (PubChem CID 159328824) has the molecular formula C55H133N5 and a molecular weight of 864.70 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane
PubChem CID159328824
Molecular FormulaC55H133N5
Molecular Weight864.70 g/mol
Exact Mass864.06
IUPAC Name1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CCN(C)CC1.CC1CCC(C)CC1.CC1CCN(C)CC1.CC1CCN(C)CC1.CN1CCN(C)CC1
InChIInChI=1S/C8H16.2C7H15N.C7H13N.C6H14N2.10C2H6/c5*1-7-3-5-8(2)6-4-7;10*1-2/h7-8H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3;3H,4-6H2,1-2H3;3-6H2,1-2H3;10*1-2H3
InChIKeyLESGJOYFSYFTNK-UHFFFAOYSA-N
XLogP16.92
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.70
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[[4-[[4-[(E)-2-[1-(2-ethylpentyl)piperidin-4-yl]ethenyl]piperidin-1-yl]methyl]cyclohexyl]methyl]-4-(1-propylpiperidin-4-yl)piperidine
CID 143907231
2-[1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1-azabicyclo[2.2.2]octane
CID 155459600
bis(1,4-dimethyl-3,6-dihydro-2H-pyridine);1,4-dimethylpiperazine;1,4-dimethylpiperidine;methane;1-methylpiperidin-4-ide;tungsten
CID 157495430
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,5-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;1,3-dimethylpiperidine;1,4-dimethylpiperidine
CID 158143139
bis(1,4-dimethyl-3,6-dihydro-2H-pyridine);1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane
CID 159263145
1,4-Dimethylcyclohexane;1,3-dimethylcyclopenta-1,3-diene;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine)
CID 159273054
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine)
CID 159527241
bis(1,4-dimethyl-3,6-dihydro-2H-pyridine);1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane;methane
CID 159686471
1,4-dimethylcyclohexane;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine)
CID 159901906
bis(4-methyl-3,6-dihydro-2H-pyridin-1-ide);1-methylpiperazin-4-ide;1-methylpiperidin-4-ide;4-methylpiperidin-1-ide;tungsten
CID 160298023
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;1,4-dimethylpiperidine;1-methylpiperidin-4-ide;tungsten
CID 160369567
1,4-dimethyl-3,6-dihydro-2H-pyridine;bis(1,4-dimethylpiperazine);1,4-dimethylpiperidine
CID 160597451

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane?
The IUPAC name of 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane (CID 159328824) is 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane.
What is the SMILES notation for 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane?
The canonical SMILES for 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CCN(C)CC1.CC1CCC(C)CC1.CC1CCN(C)CC1.CC1CCN(C)CC1.CN1CCN(C)CC1.
What is the InChIKey of 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane?
The InChIKey is LESGJOYFSYFTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.2C7H15N.C7H13N.C6H14N2.10C2H6/c5*1-7-3-5-8(2)6-4-7;10*1-2/h7-8H,3-6H2,1-2H3;2*7H,3-6H2,1-2H3;3H,4-6H2,1-2H3;3-6H2,1-2H3;10*1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane?
1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane has a molecular weight of 864.70 g/mol, XLogP of 16.92, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);ethane is sourced from PubChem (CID 159328824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).