1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole

C29H50N2 — CID 69406244

IUPAC1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole
SMILESCCCCCCCCCCCCCC1(Cc2nccn2C(C)CCCC)C=CC=CC1
InChIInChI=1S/C29H50N2/c1-4-6-8-9-10-11-12-13-14-15-17-21-29(22-18-16-19-23-29)26-28-30-24-25-31(28)27(3)20-7-5-2/h16,18-19,22,24-25,27H,4-15,17,20-21,23,26H2,1-3H3
InChIKeyULAPJBOUWHICPE-UHFFFAOYSA-N
MW426.73 g/mol
LogP9.38
Rot. Bonds18

About 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole

1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole (PubChem CID 69406244) has the molecular formula C29H50N2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole.

Molecular Properties

Compound Name1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole
PubChem CID69406244
Molecular FormulaC29H50N2
Molecular Weight426.73 g/mol
Exact Mass426.40
IUPAC Name1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole
SMILESCCCCCCCCCCCCCC1(Cc2nccn2C(C)CCCC)C=CC=CC1
InChIInChI=1S/C29H50N2/c1-4-6-8-9-10-11-12-13-14-15-17-21-29(22-18-16-19-23-29)26-28-30-24-25-31(28)27(3)20-7-5-2/h16,18-19,22,24-25,27H,4-15,17,20-21,23,26H2,1-3H3
InChIKeyULAPJBOUWHICPE-UHFFFAOYSA-N
XLogP9.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 59.38
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-heptadecan-2-yl-2-(1-heptadecylcyclohexa-2,4-dien-1-yl)imidazole
CID 69407773
1-heptadecan-2-yl-2-nonan-5-ylimidazole
CID 69408665
1-heptadecan-2-yl-2-icosan-5-ylimidazole
CID 69405670
1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydroimidazole
CID 160960493
2-nonacosan-15-yl-1-octan-2-ylimidazole
CID 69409721
1-octadecan-2-yl-2-pentacosan-13-ylimidazole
CID 69406789
2-nonacosan-12-yl-1-octadecan-2-ylimidazole
CID 69409675
2-docosan-10-yl-1-nonan-2-ylimidazole
CID 69405990
1-hexadecan-2-yl-2-pentacosan-10-ylimidazole
CID 69408468
1-pentadecan-2-yl-2-pentadecan-7-ylimidazole
CID 69405827

Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole?
The IUPAC name of 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole (CID 69406244) is 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole.
What is the SMILES notation for 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole?
The canonical SMILES for 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole is CCCCCCCCCCCCCC1(Cc2nccn2C(C)CCCC)C=CC=CC1.
What is the InChIKey of 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole?
The InChIKey is ULAPJBOUWHICPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2/c1-4-6-8-9-10-11-12-13-14-15-17-21-29(22-18-16-19-23-29)26-28-30-24-25-31(28)27(3)20-7-5-2/h16,18-19,22,24-25,27H,4-15,17,20-21,23,26H2,1-3H3.
What are the key properties of 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole?
1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole has a molecular weight of 426.73 g/mol, XLogP of 9.38, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole is sourced from PubChem (CID 69406244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).