1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole

C30H50N2 — CID 69405660

IUPAC1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole
SMILESCCCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1C
InChIInChI=1S/C30H50N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-32-27-30(31-28(32)2)25-21-24-29-22-18-17-19-23-29/h17-19,22-23,27H,3-16,20-21,24-26H2,1-2H3
InChIKeyXNJARWGANLHTPT-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.24
Rot. Bonds20

About 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole

1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole (PubChem CID 69405660) has the molecular formula C30H50N2 and a molecular weight of 438.74 g/mol. Its IUPAC name is 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole.

Molecular Properties

Compound Name1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole
PubChem CID69405660
Molecular FormulaC30H50N2
Molecular Weight438.74 g/mol
Exact Mass438.40
IUPAC Name1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole
SMILESCCCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1C
InChIInChI=1S/C30H50N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-32-27-30(31-28(32)2)25-21-24-29-22-18-17-19-23-29/h17-19,22-23,27H,3-16,20-21,24-26H2,1-2H3
InChIKeyXNJARWGANLHTPT-UHFFFAOYSA-N
XLogP9.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-dodecyl-2-methylimidazole
CID 174200825
1-pentyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69394705
1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69394149
1-octyl-4-(3-phenylpropyl)-2-undecylimidazole
CID 69393954
1-decyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69395730
2-hexyl-1-pentadecyl-4-(3-phenylpropyl)imidazole
CID 69388588
1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69391173
2-dodecyl-1-heptadecyl-4-(3-phenylpropyl)imidazole
CID 69389170
2-decyl-4-(3-phenylpropyl)-1-tetradecylimidazole
CID 69391447
2-butyl-1-nonadecyl-4-(3-phenylpropyl)imidazole
CID 69387747
1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole
CID 69388590
1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69394508

Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole?
The IUPAC name of 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole (CID 69405660) is 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole.
What is the SMILES notation for 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole?
The canonical SMILES for 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole is CCCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1C.
What is the InChIKey of 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole?
The InChIKey is XNJARWGANLHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-32-27-30(31-28(32)2)25-21-24-29-22-18-17-19-23-29/h17-19,22-23,27H,3-16,20-21,24-26H2,1-2H3.
What are the key properties of 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole?
1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole has a molecular weight of 438.74 g/mol, XLogP of 9.24, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-2-methyl-4-(3-phenylpropyl)imidazole is sourced from PubChem (CID 69405660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).