1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole

C43H78N2 — CID 69407773

IUPAC1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole
SMILESCCCCCCCCCCCCCCCCCC1(c2nccn2C(C)CCCCCCCCCCCCCCC)C=CC=CC1
InChIInChI=1S/C43H78N2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-32-36-43(37-33-30-34-38-43)42-44-39-40-45(42)41(3)35-31-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,33-34,37,39-41H,4-29,31-32,35-36,38H2,1-3H3
InChIKeyPEHQXFLUSDYYHL-UHFFFAOYSA-N
MW623.11 g/mol
LogP14.94
Rot. Bonds32

About 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole

1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole (PubChem CID 69407773) has the molecular formula C43H78N2 and a molecular weight of 623.11 g/mol. Its IUPAC name is 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole.

Molecular Properties

Compound Name1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole
PubChem CID69407773
Molecular FormulaC43H78N2
Molecular Weight623.11 g/mol
Exact Mass622.62
IUPAC Name1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole
SMILESCCCCCCCCCCCCCCCCCC1(c2nccn2C(C)CCCCCCCCCCCCCCC)C=CC=CC1
InChIInChI=1S/C43H78N2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-32-36-43(37-33-30-34-38-43)42-44-39-40-45(42)41(3)35-31-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,33-34,37,39-41H,4-29,31-32,35-36,38H2,1-3H3
InChIKeyPEHQXFLUSDYYHL-UHFFFAOYSA-N
XLogP14.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.11
LogP ≤ 514.94
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
2-(1-octadecylcyclohexa-2,4-dien-1-yl)-1-pentadecan-2-ylimidazole
CID 69409086
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 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole?
The IUPAC name of 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole (CID 69407773) is 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole.
What is the SMILES notation for 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole?
The canonical SMILES for 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole is CCCCCCCCCCCCCCCCCC1(c2nccn2C(C)CCCCCCCCCCCCCCC)C=CC=CC1.
What is the InChIKey of 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole?
The InChIKey is PEHQXFLUSDYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H78N2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-32-36-43(37-33-30-34-38-43)42-44-39-40-45(42)41(3)35-31-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,33-34,37,39-41H,4-29,31-32,35-36,38H2,1-3H3.
What are the key properties of 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole?
1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole has a molecular weight of 623.11 g/mol, XLogP of 14.94, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole is sourced from PubChem (CID 69407773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).