6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine

C25H37N — CID 139563418

IUPAC6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine
SMILESC=C(CCC(=C)C1(C)C=CC(CCCC)=C(C)C1)C1=C(CC)CCC=N1
InChIInChI=1S/C25H37N/c1-7-9-11-23-15-16-25(6,18-20(23)4)21(5)14-13-19(3)24-22(8-2)12-10-17-26-24/h15-17H,3,5,7-14,18H2,1-2,4,6H3
InChIKeyLMUXGSZGMAKDAY-UHFFFAOYSA-N
MW351.58 g/mol
LogP7.88
Rot. Bonds9

About 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine

6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine (PubChem CID 139563418) has the molecular formula C25H37N and a molecular weight of 351.58 g/mol. Its IUPAC name is 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine.

Molecular Properties

Compound Name6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine
PubChem CID139563418
Molecular FormulaC25H37N
Molecular Weight351.58 g/mol
Exact Mass351.29
IUPAC Name6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine
SMILESC=C(CCC(=C)C1(C)C=CC(CCCC)=C(C)C1)C1=C(CC)CCC=N1
InChIInChI=1S/C25H37N/c1-7-9-11-23-15-16-25(6,18-20(23)4)21(5)14-13-19(3)24-22(8-2)12-10-17-26-24/h15-17H,3,5,7-14,18H2,1-2,4,6H3
InChIKeyLMUXGSZGMAKDAY-UHFFFAOYSA-N
XLogP7.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine?
The IUPAC name of 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine (CID 139563418) is 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine.
What is the SMILES notation for 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine?
The canonical SMILES for 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine is C=C(CCC(=C)C1(C)C=CC(CCCC)=C(C)C1)C1=C(CC)CCC=N1.
What is the InChIKey of 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine?
The InChIKey is LMUXGSZGMAKDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N/c1-7-9-11-23-15-16-25(6,18-20(23)4)21(5)14-13-19(3)24-22(8-2)12-10-17-26-24/h15-17H,3,5,7-14,18H2,1-2,4,6H3.
What are the key properties of 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine?
6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine has a molecular weight of 351.58 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine is sourced from PubChem (CID 139563418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).