1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine

C20H31N — CID 166865012

IUPAC1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine
SMILESCC=CC(C)(C(C)CC)N1CC=CC=C1C/C=C\C=C/C
InChIInChI=1S/C20H31N/c1-6-9-10-11-14-19-15-12-13-17-21(19)20(5,16-7-2)18(4)8-3/h6-7,9-13,15-16,18H,8,14,17H2,1-5H3/b9-6-,11-10-,16-7?
InChIKeyHSPZHPRQIDXMAS-DLVUYECBSA-N
MW285.48 g/mol
LogP5.65
Rot. Bonds7

About 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine

1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine (PubChem CID 166865012) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine.

Molecular Properties

Compound Name1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine
PubChem CID166865012
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine
SMILESCC=CC(C)(C(C)CC)N1CC=CC=C1C/C=C\C=C/C
InChIInChI=1S/C20H31N/c1-6-9-10-11-14-19-15-12-13-17-21(19)20(5,16-7-2)18(4)8-3/h6-7,9-13,15-16,18H,8,14,17H2,1-5H3/b9-6-,11-10-,16-7?
InChIKeyHSPZHPRQIDXMAS-DLVUYECBSA-N
XLogP5.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine?
The IUPAC name of 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine (CID 166865012) is 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine.
What is the SMILES notation for 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine?
The canonical SMILES for 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine is CC=CC(C)(C(C)CC)N1CC=CC=C1C/C=C\C=C/C.
What is the InChIKey of 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine?
The InChIKey is HSPZHPRQIDXMAS-DLVUYECBSA-N. The full InChI is InChI=1S/C20H31N/c1-6-9-10-11-14-19-15-12-13-17-21(19)20(5,16-7-2)18(4)8-3/h6-7,9-13,15-16,18H,8,14,17H2,1-5H3/b9-6-,11-10-,16-7?.
What are the key properties of 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine?
1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine has a molecular weight of 285.48 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylhept-2-en-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]-2H-pyridine is sourced from PubChem (CID 166865012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).