2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole

C25H42N2 — CID 69405507

IUPAC2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole
SMILESCCCCCCCCCCCCC(C)n1ccnc1CC1(C)C=CC=CC1
InChIInChI=1S/C25H42N2/c1-4-5-6-7-8-9-10-11-12-14-17-23(2)27-21-20-26-24(27)22-25(3)18-15-13-16-19-25/h13,15-16,18,20-21,23H,4-12,14,17,19,22H2,1-3H3
InChIKeyVHEPQJURVDDXTM-UHFFFAOYSA-N
MW370.63 g/mol
LogP7.82
Rot. Bonds14

About 2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole

2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole (PubChem CID 69405507) has the molecular formula C25H42N2 and a molecular weight of 370.63 g/mol. Its IUPAC name is 2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole.

Molecular Properties

Compound Name2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole
PubChem CID69405507
Molecular FormulaC25H42N2
Molecular Weight370.63 g/mol
Exact Mass370.33
IUPAC Name2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole
SMILESCCCCCCCCCCCCC(C)n1ccnc1CC1(C)C=CC=CC1
InChIInChI=1S/C25H42N2/c1-4-5-6-7-8-9-10-11-12-14-17-23(2)27-21-20-26-24(27)22-25(3)18-15-13-16-19-25/h13,15-16,18,20-21,23H,4-12,14,17,19,22H2,1-3H3
InChIKeyVHEPQJURVDDXTM-UHFFFAOYSA-N
XLogP7.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 57.82
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-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole?
The IUPAC name of 2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole (CID 69405507) is 2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole.
What is the SMILES notation for 2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole?
The canonical SMILES for 2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole is CCCCCCCCCCCCC(C)n1ccnc1CC1(C)C=CC=CC1.
What is the InChIKey of 2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole?
The InChIKey is VHEPQJURVDDXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2/c1-4-5-6-7-8-9-10-11-12-14-17-23(2)27-21-20-26-24(27)22-25(3)18-15-13-16-19-25/h13,15-16,18,20-21,23H,4-12,14,17,19,22H2,1-3H3.
What are the key properties of 2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole?
2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole has a molecular weight of 370.63 g/mol, XLogP of 7.82, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-1-tetradecan-2-ylimidazole is sourced from PubChem (CID 69405507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).