1-benzyl-3-butyl-2-hexadecyl-2H-imidazole

C30H52N2 — CID 69389431

IUPAC1-benzyl-3-butyl-2-hexadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1Cc1ccccc1
InChIInChI=1S/C30H52N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-24-30-31(25-6-4-2)26-27-32(30)28-29-22-19-18-20-23-29/h18-20,22-23,26-27,30H,3-17,21,24-25,28H2,1-2H3
InChIKeyLWGQDXKVURGHEX-UHFFFAOYSA-N
MW440.76 g/mol
LogP9.27
Rot. Bonds20

About 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole

1-benzyl-3-butyl-2-hexadecyl-2H-imidazole (PubChem CID 69389431) has the molecular formula C30H52N2 and a molecular weight of 440.76 g/mol. Its IUPAC name is 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole.

Molecular Properties

Compound Name1-benzyl-3-butyl-2-hexadecyl-2H-imidazole
PubChem CID69389431
Molecular FormulaC30H52N2
Molecular Weight440.76 g/mol
Exact Mass440.41
IUPAC Name1-benzyl-3-butyl-2-hexadecyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC1N(CCCC)C=CN1Cc1ccccc1
InChIInChI=1S/C30H52N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-24-30-31(25-6-4-2)26-27-32(30)28-29-22-19-18-20-23-29/h18-20,22-23,26-27,30H,3-17,21,24-25,28H2,1-2H3
InChIKeyLWGQDXKVURGHEX-UHFFFAOYSA-N
XLogP9.27
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 ≤ 59.27
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-benzyl-3-butyl-2-undecyl-2H-imidazole
CID 69388248
1-benzyl-3-hexyl-2-undecyl-2H-imidazole
CID 69393351
1-benzyl-2-pentadecyl-3-tridecyl-2H-imidazole
CID 69392312
1-benzyl-3-heptadecyl-2-octadecyl-2H-imidazole
CID 69396806
1-benzyl-2-hexyl-3-undecyl-2H-imidazole
CID 69393287
1-benzyl-3-nonyl-2-tetradecyl-2H-imidazole
CID 69390008
1-benzyl-3-decyl-2-pentyl-2H-imidazole
CID 69395313
1-benzyl-3-hexadecyl-2-tridecyl-2H-imidazole
CID 69388432
1-benzyl-2-hexadecyl-3-pentyl-2H-imidazole
CID 69389183
1-benzyl-2-butyl-3-nonadecyl-2H-imidazole
CID 69397279
1-benzyl-3-methyl-2-pentyl-2H-imidazole
CID 69397407
1-benzyl-2-ethyl-3-nonyl-2H-imidazole
CID 69394728

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole?
The IUPAC name of 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole (CID 69389431) is 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole.
What is the SMILES notation for 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole?
The canonical SMILES for 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole is CCCCCCCCCCCCCCCCC1N(CCCC)C=CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole?
The InChIKey is LWGQDXKVURGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-24-30-31(25-6-4-2)26-27-32(30)28-29-22-19-18-20-23-29/h18-20,22-23,26-27,30H,3-17,21,24-25,28H2,1-2H3.
What are the key properties of 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole?
1-benzyl-3-butyl-2-hexadecyl-2H-imidazole has a molecular weight of 440.76 g/mol, XLogP of 9.27, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butyl-2-hexadecyl-2H-imidazole is sourced from PubChem (CID 69389431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).