2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole

C28H48N2 — CID 69404652

IUPAC2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCC(C)n1ccnc1CC1(CC)C=CC=CC1
InChIInChI=1S/C28H48N2/c1-4-6-7-8-9-10-11-12-13-14-15-17-20-26(3)30-24-23-29-27(30)25-28(5-2)21-18-16-19-22-28/h16,18-19,21,23-24,26H,4-15,17,20,22,25H2,1-3H3
InChIKeyFCJZWVFLBBCNMD-UHFFFAOYSA-N
MW412.71 g/mol
LogP8.99
Rot. Bonds17

About 2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole

2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole (PubChem CID 69404652) has the molecular formula C28H48N2 and a molecular weight of 412.71 g/mol. Its IUPAC name is 2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole.

Molecular Properties

Compound Name2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole
PubChem CID69404652
Molecular FormulaC28H48N2
Molecular Weight412.71 g/mol
Exact Mass412.38
IUPAC Name2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole
SMILESCCCCCCCCCCCCCCC(C)n1ccnc1CC1(CC)C=CC=CC1
InChIInChI=1S/C28H48N2/c1-4-6-7-8-9-10-11-12-13-14-15-17-20-26(3)30-24-23-29-27(30)25-28(5-2)21-18-16-19-22-28/h16,18-19,21,23-24,26H,4-15,17,20,22,25H2,1-3H3
InChIKeyFCJZWVFLBBCNMD-UHFFFAOYSA-N
XLogP8.99
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.71
LogP ≤ 58.99
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-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole?
The IUPAC name of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole (CID 69404652) is 2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole.
What is the SMILES notation for 2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole?
The canonical SMILES for 2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole is CCCCCCCCCCCCCCC(C)n1ccnc1CC1(CC)C=CC=CC1.
What is the InChIKey of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole?
The InChIKey is FCJZWVFLBBCNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2/c1-4-6-7-8-9-10-11-12-13-14-15-17-20-26(3)30-24-23-29-27(30)25-28(5-2)21-18-16-19-22-28/h16,18-19,21,23-24,26H,4-15,17,20,22,25H2,1-3H3.
What are the key properties of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole?
2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole has a molecular weight of 412.71 g/mol, XLogP of 8.99, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylcyclohexa-2,4-dien-1-yl)methyl]-1-hexadecan-2-ylimidazole is sourced from PubChem (CID 69404652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).