2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole

C21H28N2 — CID 130373680

IUPAC2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole
SMILESC/C=C\C=C/c1ccc(-c2cnc(CCCCCCC)[nH]2)cc1
InChIInChI=1S/C21H28N2/c1-3-5-7-8-10-12-21-22-17-20(23-21)19-15-13-18(14-16-19)11-9-6-4-2/h4,6,9,11,13-17H,3,5,7-8,10,12H2,1-2H3,(H,22,23)/b6-4-,11-9-
InChIKeyLXTQMROPVZXFLQ-MJCCWDFWSA-N
MW308.47 g/mol
LogP6.18
Rot. Bonds9

About 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole

2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole (PubChem CID 130373680) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole.

Molecular Properties

Compound Name2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole
PubChem CID130373680
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole
SMILESC/C=C\C=C/c1ccc(-c2cnc(CCCCCCC)[nH]2)cc1
InChIInChI=1S/C21H28N2/c1-3-5-7-8-10-12-21-22-17-20(23-21)19-15-13-18(14-16-19)11-9-6-4-2/h4,6,9,11,13-17H,3,5,7-8,10,12H2,1-2H3,(H,22,23)/b6-4-,11-9-
InChIKeyLXTQMROPVZXFLQ-MJCCWDFWSA-N
XLogP6.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane
CID 87933315
4-(2-heptyl-1H-imidazol-5-yl)-2-methanimidoylaniline
CID 130373765
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
5-[5-(4-fluorophenyl)-1H-imidazol-2-yl]pentan-1-amine
CID 43651189
5-methyl-2-octyl-1H-imidazole;hydrate
CID 172776370
5-(5-phenyl-1H-imidazol-2-yl)pentan-1-amine
CID 43651216
3-[5-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl]-N-methylpropan-1-amine
CID 60841557
3-[5-(4-ethylphenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60851702
3-(2-butyl-1H-imidazol-5-yl)aniline
CID 173009112
2-(2-chloroethyl)-5-(4-ethoxyphenyl)-1H-imidazole
CID 116878190
7-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]heptanal
CID 130373774
2-(2-heptadecyl-1H-imidazol-5-yl)ethanol
CID 10617878

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole?
The IUPAC name of 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole (CID 130373680) is 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole.
What is the SMILES notation for 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole?
The canonical SMILES for 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole is C/C=C\C=C/c1ccc(-c2cnc(CCCCCCC)[nH]2)cc1.
What is the InChIKey of 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole?
The InChIKey is LXTQMROPVZXFLQ-MJCCWDFWSA-N. The full InChI is InChI=1S/C21H28N2/c1-3-5-7-8-10-12-21-22-17-20(23-21)19-15-13-18(14-16-19)11-9-6-4-2/h4,6,9,11,13-17H,3,5,7-8,10,12H2,1-2H3,(H,22,23)/b6-4-,11-9-.
What are the key properties of 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole?
2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole has a molecular weight of 308.47 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole is sourced from PubChem (CID 130373680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).