1-(2-heptadecylicosyl)-3-methyl-2H-imidazole

C41H82N2 — CID 69254547

IUPAC1-(2-heptadecylicosyl)-3-methyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CN1C=CN(C)C1
InChIInChI=1S/C41H82N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(39-43-38-37-42(3)40-43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,41H,4-36,39-40H2,1-3H3
InChIKeyROMSRGWFJIWOOP-UHFFFAOYSA-N
MW603.12 g/mol
LogP14.19
Rot. Bonds35

About 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole

1-(2-heptadecylicosyl)-3-methyl-2H-imidazole (PubChem CID 69254547) has the molecular formula C41H82N2 and a molecular weight of 603.12 g/mol. Its IUPAC name is 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole.

Molecular Properties

Compound Name1-(2-heptadecylicosyl)-3-methyl-2H-imidazole
PubChem CID69254547
Molecular FormulaC41H82N2
Molecular Weight603.12 g/mol
Exact Mass602.65
IUPAC Name1-(2-heptadecylicosyl)-3-methyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CN1C=CN(C)C1
InChIInChI=1S/C41H82N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(39-43-38-37-42(3)40-43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,41H,4-36,39-40H2,1-3H3
InChIKeyROMSRGWFJIWOOP-UHFFFAOYSA-N
XLogP14.19
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 514.19
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-methyl-3-octadecyl-2H-imidazole
CID 18183998
1-Hexadecyl-3-methylimidazole
CID 18513310
1-Dodecyl-3-methylimidazole
CID 18513314
1-ethenyl-3-octadecyl-2H-imidazole
CID 18679097
1-methyl-3-tetradecyl-2H-imidazole
CID 22301575
1-Vinyl-3-dodecylimidazole
CID 57148897
1,3-didodecyl-2H-imidazole
CID 57237956
1-butyl-3-hexadecyl-2H-imidazole
CID 66679075
1-Hexadecyl-3-vinylimidazole
CID 71354109
1,3-dioctyl-2H-imidazole
CID 21260033
1-ethyl-3-hexadecyl-2H-imidazole
CID 21321800
1-dodecyl-3-propyl-2H-imidazole
CID 21321815

Frequently Asked Questions

What is the IUPAC name of 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole?
The IUPAC name of 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole (CID 69254547) is 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole.
What is the SMILES notation for 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole?
The canonical SMILES for 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CN1C=CN(C)C1.
What is the InChIKey of 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole?
The InChIKey is ROMSRGWFJIWOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(39-43-38-37-42(3)40-43)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,41H,4-36,39-40H2,1-3H3.
What are the key properties of 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole?
1-(2-heptadecylicosyl)-3-methyl-2H-imidazole has a molecular weight of 603.12 g/mol, XLogP of 14.19, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptadecylicosyl)-3-methyl-2H-imidazole is sourced from PubChem (CID 69254547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).