5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane

C27H44N2 — CID 140509653

IUPAC5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane
SMILESCCCCCC1CCC(C#CC2CCC(C#CC3CNCNC3)C(CC)C2)CC1
InChIInChI=1S/C27H44N2/c1-3-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-27(26(4-2)18-24)17-15-25-19-28-21-29-20-25/h22-29H,3-11,14,16,18-21H2,1-2H3
InChIKeyLYRKXMARFUUHPC-UHFFFAOYSA-N
MW396.66 g/mol
LogP5.59
Rot. Bonds5

About 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane

5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane (PubChem CID 140509653) has the molecular formula C27H44N2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane.

Molecular Properties

Compound Name5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane
PubChem CID140509653
Molecular FormulaC27H44N2
Molecular Weight396.66 g/mol
Exact Mass396.35
IUPAC Name5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane
SMILESCCCCCC1CCC(C#CC2CCC(C#CC3CNCNC3)C(CC)C2)CC1
InChIInChI=1S/C27H44N2/c1-3-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-27(26(4-2)18-24)17-15-25-19-28-21-29-20-25/h22-29H,3-11,14,16,18-21H2,1-2H3
InChIKeyLYRKXMARFUUHPC-UHFFFAOYSA-N
XLogP5.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane with MolForge

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Related Compounds

1-heptyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 19985111
1-ethyl-4-[2-(4-heptylcyclohexyl)ethynyl]cyclohexane
CID 19985073
1-pentyl-4-prop-1-ynylcyclohexane
CID 90984022
1-propyl-4-[2-(4-propylcyclohexyl)ethynyl]cyclohexane
CID 145484566
2-[2-[2-ethyl-4-[2-(1,3,4-oxadiazolidin-2-yl)ethynyl]cyclohexyl]ethynyl]-1,3,4-oxadiazolidine
CID 140509674
1-butyl-4-[(E)-6-(4-pentylcyclohexyl)hex-3-en-1,5-diynyl]cyclohexane
CID 19424985
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
hexane;pentylcyclopropane
CID 159592467
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane?
The IUPAC name of 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane (CID 140509653) is 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane.
What is the SMILES notation for 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane?
The canonical SMILES for 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane is CCCCCC1CCC(C#CC2CCC(C#CC3CNCNC3)C(CC)C2)CC1.
What is the InChIKey of 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane?
The InChIKey is LYRKXMARFUUHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2/c1-3-5-6-7-22-8-10-23(11-9-22)12-13-24-14-16-27(26(4-2)18-24)17-15-25-19-28-21-29-20-25/h22-29H,3-11,14,16,18-21H2,1-2H3.
What are the key properties of 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane?
5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane has a molecular weight of 396.66 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-ethyl-4-[2-(4-pentylcyclohexyl)ethynyl]cyclohexyl]ethynyl]-1,3-diazinane is sourced from PubChem (CID 140509653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).