2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane

C18H23N — CID 145134911

IUPAC2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane
SMILESC=C/C=C\C1=C(C)CCC=C1c1ccccn1.CC
InChIInChI=1S/C16H17N.C2H6/c1-3-4-9-14-13(2)8-7-10-15(14)16-11-5-6-12-17-16;1-2/h3-6,9-12H,1,7-8H2,2H3;1-2H3/b9-4-;
InChIKeyRAFPREVYTWCYMV-WONROIIJSA-N
MW253.39 g/mol
LogP5.34
Rot. Bonds3

About 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane

2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane (PubChem CID 145134911) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane.

Molecular Properties

Compound Name2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane
PubChem CID145134911
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane
SMILESC=C/C=C\C1=C(C)CCC=C1c1ccccn1.CC
InChIInChI=1S/C16H17N.C2H6/c1-3-4-9-14-13(2)8-7-10-15(14)16-11-5-6-12-17-16;1-2/h3-6,9-12H,1,7-8H2,2H3;1-2H3/b9-4-;
InChIKeyRAFPREVYTWCYMV-WONROIIJSA-N
XLogP5.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7-dimethyl-3,4-dihydronaphthalen-1-yl)pyridine
CID 164888186
cobalt;ethane;tris(2-pyridin-2-ylpyridine)
CID 161013986
2-[5-[(1Z)-buta-1,3-dienyl]-1,4-dimethylimidazol-2-yl]pyridine
CID 143627540
2-[4-[(1Z)-buta-1,3-dienyl]thiophen-2-yl]pyridine
CID 143836856
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
(1Z,5Z)-cycloocta-1,5-diene;nickel;2-pyridin-2-ylpyridine
CID 11067258

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane?
The IUPAC name of 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane (CID 145134911) is 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane.
What is the SMILES notation for 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane?
The canonical SMILES for 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane is C=C/C=C\C1=C(C)CCC=C1c1ccccn1.CC.
What is the InChIKey of 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane?
The InChIKey is RAFPREVYTWCYMV-WONROIIJSA-N. The full InChI is InChI=1S/C16H17N.C2H6/c1-3-4-9-14-13(2)8-7-10-15(14)16-11-5-6-12-17-16;1-2/h3-6,9-12H,1,7-8H2,2H3;1-2H3/b9-4-;.
What are the key properties of 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane?
2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane has a molecular weight of 253.39 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1Z)-buta-1,3-dienyl]-5-methylcyclohexa-1,5-dien-1-yl]pyridine;ethane is sourced from PubChem (CID 145134911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).