2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole

C42H76N2 — CID 69409086

IUPAC2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCCCC1(c2nccn2C(C)CCCCCCCCCCCCC)C=CC=CC1
InChIInChI=1S/C42H76N2/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-31-35-42(36-32-29-33-37-42)41-43-38-39-44(41)40(3)34-30-27-25-23-21-15-13-11-9-7-5-2/h29,32-33,36,38-40H,4-28,30-31,34-35,37H2,1-3H3
InChIKeySJGNLZJPBDXBJU-UHFFFAOYSA-N
MW609.08 g/mol
LogP14.55
Rot. Bonds31

About 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole

2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole (PubChem CID 69409086) has the molecular formula C42H76N2 and a molecular weight of 609.08 g/mol. Its IUPAC name is 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole.

Molecular Properties

Compound Name2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole
PubChem CID69409086
Molecular FormulaC42H76N2
Molecular Weight609.08 g/mol
Exact Mass608.60
IUPAC Name2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCCCC1(c2nccn2C(C)CCCCCCCCCCCCC)C=CC=CC1
InChIInChI=1S/C42H76N2/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-31-35-42(36-32-29-33-37-42)41-43-38-39-44(41)40(3)34-30-27-25-23-21-15-13-11-9-7-5-2/h29,32-33,36,38-40H,4-28,30-31,34-35,37H2,1-3H3
InChIKeySJGNLZJPBDXBJU-UHFFFAOYSA-N
XLogP14.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 514.55
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-(1-heptadecylcyclohexa-2,4-dien-1-yl)-1-nonan-2-ylimidazole
CID 69407689
1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole
CID 69407773
1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole
CID 69406244
1-hexadecan-2-yl-2-pentacosan-10-ylimidazole
CID 69408468
2-nonacosan-12-yl-1-octadecan-2-ylimidazole
CID 69409675
2-docosan-10-yl-1-nonan-2-ylimidazole
CID 69405990
2-nonacosan-15-yl-1-octan-2-ylimidazole
CID 69409721
1-octadecan-2-yl-2-pentacosan-13-ylimidazole
CID 69406789
1-pentadecan-2-yl-2-pentadecan-7-ylimidazole
CID 69405827
2-henicosan-6-yl-1-nonadecan-2-ylimidazole
CID 69406536
1-nonadecan-2-yl-2-triacontan-12-ylimidazole
CID 69403792
1-pentadecan-2-yl-2-tetratriacontan-17-ylimidazole
CID 69406632

Frequently Asked Questions

What is the IUPAC name of 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole?
The IUPAC name of 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole (CID 69409086) is 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole.
What is the SMILES notation for 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole?
The canonical SMILES for 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole is CCCCCCCCCCCCCCCCCCC1(c2nccn2C(C)CCCCCCCCCCCCC)C=CC=CC1.
What is the InChIKey of 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole?
The InChIKey is SJGNLZJPBDXBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76N2/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-31-35-42(36-32-29-33-37-42)41-43-38-39-44(41)40(3)34-30-27-25-23-21-15-13-11-9-7-5-2/h29,32-33,36,38-40H,4-28,30-31,34-35,37H2,1-3H3.
What are the key properties of 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole?
2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole has a molecular weight of 609.08 g/mol, XLogP of 14.55, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole is sourced from PubChem (CID 69409086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).