1-hexadecyl-2-octyl-3-propyl-2H-imidazole

C30H60N2 — CID 21393904

IUPAC1-hexadecyl-2-octyl-3-propyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCN1C=CN(CCC)C1CCCCCCCC
InChIInChI=1S/C30H60N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-24-27-32-29-28-31(26-6-3)30(32)25-23-21-12-10-8-5-2/h28-30H,4-27H2,1-3H3
InChIKeyKZNXAWRRAMUTEP-UHFFFAOYSA-N
MW448.82 g/mol
LogP10.04
Rot. Bonds24

About 1-hexadecyl-2-octyl-3-propyl-2H-imidazole

1-hexadecyl-2-octyl-3-propyl-2H-imidazole (PubChem CID 21393904) has the molecular formula C30H60N2 and a molecular weight of 448.82 g/mol. Its IUPAC name is 1-hexadecyl-2-octyl-3-propyl-2H-imidazole.

Molecular Properties

Compound Name1-hexadecyl-2-octyl-3-propyl-2H-imidazole
PubChem CID21393904
Molecular FormulaC30H60N2
Molecular Weight448.82 g/mol
Exact Mass448.48
IUPAC Name1-hexadecyl-2-octyl-3-propyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCN1C=CN(CCC)C1CCCCCCCC
InChIInChI=1S/C30H60N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-24-27-32-29-28-31(26-6-3)30(32)25-23-21-12-10-8-5-2/h28-30H,4-27H2,1-3H3
InChIKeyKZNXAWRRAMUTEP-UHFFFAOYSA-N
XLogP10.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 510.04
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

2-dodecyl-1-hexyl-3-propyl-2H-imidazole
CID 69389075
2-hexyl-1-octadecyl-3-propyl-2H-imidazole
CID 69390514
2-pentadecyl-1-propyl-3-tridecyl-2H-imidazole
CID 69391434
2-hexyl-1-nonadecyl-3-propyl-2H-imidazole
CID 69390950
1-pentyl-3-propyl-2-tridecyl-2H-imidazole
CID 69386489
1-propyl-2,3-di(tridecyl)-2H-imidazole
CID 69395493
2-heptyl-1-propyl-3-undecyl-2H-imidazole
CID 69389082
1-nonyl-2-pentyl-3-propyl-2H-imidazole
CID 69394214
2-decyl-1-octyl-3-propyl-2H-imidazole
CID 69391911
1-decyl-2-hexyl-3-propyl-2H-imidazole
CID 69387913
2-octadecyl-1-octyl-3-pentadecyl-2H-imidazole
CID 69391949
2-hexyl-1-octadecyl-3-pentyl-2H-imidazole
CID 69390682

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-2-octyl-3-propyl-2H-imidazole?
The IUPAC name of 1-hexadecyl-2-octyl-3-propyl-2H-imidazole (CID 21393904) is 1-hexadecyl-2-octyl-3-propyl-2H-imidazole.
What is the SMILES notation for 1-hexadecyl-2-octyl-3-propyl-2H-imidazole?
The canonical SMILES for 1-hexadecyl-2-octyl-3-propyl-2H-imidazole is CCCCCCCCCCCCCCCCN1C=CN(CCC)C1CCCCCCCC.
What is the InChIKey of 1-hexadecyl-2-octyl-3-propyl-2H-imidazole?
The InChIKey is KZNXAWRRAMUTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-22-24-27-32-29-28-31(26-6-3)30(32)25-23-21-12-10-8-5-2/h28-30H,4-27H2,1-3H3.
What are the key properties of 1-hexadecyl-2-octyl-3-propyl-2H-imidazole?
1-hexadecyl-2-octyl-3-propyl-2H-imidazole has a molecular weight of 448.82 g/mol, XLogP of 10.04, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2-octyl-3-propyl-2H-imidazole is sourced from PubChem (CID 21393904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).