1-butyl-2-heptadecyl-3-phenyl-2H-imidazole

C30H52N2 — CID 69396809

IUPAC1-butyl-2-heptadecyl-3-phenyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1c1ccccc1
InChIInChI=1S/C30H52N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-31(26-6-4-2)27-28-32(30)29-23-20-19-21-24-29/h19-21,23-24,27-28,30H,3-18,22,25-26H2,1-2H3
InChIKeyJSNGIYMGHSVQAG-UHFFFAOYSA-N
MW440.76 g/mol
LogP9.67
Rot. Bonds20

About 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole

1-butyl-2-heptadecyl-3-phenyl-2H-imidazole (PubChem CID 69396809) has the molecular formula C30H52N2 and a molecular weight of 440.76 g/mol. Its IUPAC name is 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole.

Molecular Properties

Compound Name1-butyl-2-heptadecyl-3-phenyl-2H-imidazole
PubChem CID69396809
Molecular FormulaC30H52N2
Molecular Weight440.76 g/mol
Exact Mass440.41
IUPAC Name1-butyl-2-heptadecyl-3-phenyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1c1ccccc1
InChIInChI=1S/C30H52N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-31(26-6-4-2)27-28-32(30)29-23-20-19-21-24-29/h19-21,23-24,27-28,30H,3-18,22,25-26H2,1-2H3
InChIKeyJSNGIYMGHSVQAG-UHFFFAOYSA-N
XLogP9.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 59.67
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

1-nonadecyl-2-pentyl-3-phenyl-2H-imidazole
CID 69393582
2-hexadecyl-1-phenyl-3-tridecyl-2H-imidazole
CID 69392200
1-hexadecyl-2-octyl-3-phenyl-2H-imidazole
CID 69393141
1-heptyl-2-nonyl-3-phenyl-2H-imidazole
CID 69397163
2-butyl-1-phenyl-3-propyl-2H-imidazole
CID 69395415
2-benzyl-1-heptadecyl-3-phenyl-2H-imidazole
CID 69389731
2-benzyl-1-hexadecyl-3-phenyl-2H-imidazole
CID 69397913
1-phenyl-2,3-dipropyl-2H-imidazole
CID 69387421
1-benzyl-3-butyl-2-undecyl-2H-imidazole
CID 69388248
1-benzyl-3-butyl-2-hexadecyl-2H-imidazole
CID 69389431
1,3-dibutyl-2-dodecyl-2H-imidazole
CID 69398132
1-butyl-2-heptyl-3-hexyl-2H-imidazole
CID 69391242

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole?
The IUPAC name of 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole (CID 69396809) is 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole.
What is the SMILES notation for 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole?
The canonical SMILES for 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole is CCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1c1ccccc1.
What is the InChIKey of 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole?
The InChIKey is JSNGIYMGHSVQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-31(26-6-4-2)27-28-32(30)29-23-20-19-21-24-29/h19-21,23-24,27-28,30H,3-18,22,25-26H2,1-2H3.
What are the key properties of 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole?
1-butyl-2-heptadecyl-3-phenyl-2H-imidazole has a molecular weight of 440.76 g/mol, XLogP of 9.67, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-heptadecyl-3-phenyl-2H-imidazole is sourced from PubChem (CID 69396809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).