2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole

C40H72N2 — CID 69405571

IUPAC2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCC(C)n1ccnc1CC1(CCCCCCCCCCCC)C=CC=CC1
InChIInChI=1S/C40H72N2/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-27-31-38(3)42-36-35-41-39(42)37-40(33-29-26-30-34-40)32-28-25-23-21-15-13-11-9-7-5-2/h26,29-30,33,35-36,38H,4-25,27-28,31-32,34,37H2,1-3H3
InChIKeyKIBBIKZACSNNKX-UHFFFAOYSA-N
MW581.03 g/mol
LogP13.67
Rot. Bonds29

About 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole

2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole (PubChem CID 69405571) has the molecular formula C40H72N2 and a molecular weight of 581.03 g/mol. Its IUPAC name is 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole.

Molecular Properties

Compound Name2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole
PubChem CID69405571
Molecular FormulaC40H72N2
Molecular Weight581.03 g/mol
Exact Mass580.57
IUPAC Name2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCCCC(C)n1ccnc1CC1(CCCCCCCCCCCC)C=CC=CC1
InChIInChI=1S/C40H72N2/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-27-31-38(3)42-36-35-41-39(42)37-40(33-29-26-30-34-40)32-28-25-23-21-15-13-11-9-7-5-2/h26,29-30,33,35-36,38H,4-25,27-28,31-32,34,37H2,1-3H3
InChIKeyKIBBIKZACSNNKX-UHFFFAOYSA-N
XLogP13.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.03
LogP ≤ 513.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole?
The IUPAC name of 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole (CID 69405571) is 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole.
What is the SMILES notation for 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole?
The canonical SMILES for 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole is CCCCCCCCCCCCCCCCC(C)n1ccnc1CC1(CCCCCCCCCCCC)C=CC=CC1.
What is the InChIKey of 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole?
The InChIKey is KIBBIKZACSNNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N2/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-27-31-38(3)42-36-35-41-39(42)37-40(33-29-26-30-34-40)32-28-25-23-21-15-13-11-9-7-5-2/h26,29-30,33,35-36,38H,4-25,27-28,31-32,34,37H2,1-3H3.
What are the key properties of 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole?
2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole has a molecular weight of 581.03 g/mol, XLogP of 13.67, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-1-octadecan-2-ylimidazole is sourced from PubChem (CID 69405571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).