2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole

C30H52N2 — CID 69404909

IUPAC2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole
SMILESCCCCCCCCCCCC(C)n1ccnc1CC1(CCCCCCC)C=CC=CC1
InChIInChI=1S/C30H52N2/c1-4-6-8-10-11-12-13-14-17-21-28(3)32-26-25-31-29(32)27-30(23-19-16-20-24-30)22-18-15-9-7-5-2/h16,19-20,23,25-26,28H,4-15,17-18,21-22,24,27H2,1-3H3
InChIKeyBZBPOIXPXVIUJB-UHFFFAOYSA-N
MW440.76 g/mol
LogP9.77
Rot. Bonds19

About 2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole

2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole (PubChem CID 69404909) has the molecular formula C30H52N2 and a molecular weight of 440.76 g/mol. Its IUPAC name is 2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole.

Molecular Properties

Compound Name2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole
PubChem CID69404909
Molecular FormulaC30H52N2
Molecular Weight440.76 g/mol
Exact Mass440.41
IUPAC Name2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole
SMILESCCCCCCCCCCCC(C)n1ccnc1CC1(CCCCCCC)C=CC=CC1
InChIInChI=1S/C30H52N2/c1-4-6-8-10-11-12-13-14-17-21-28(3)32-26-25-31-29(32)27-30(23-19-16-20-24-30)22-18-15-9-7-5-2/h16,19-20,23,25-26,28H,4-15,17-18,21-22,24,27H2,1-3H3
InChIKeyBZBPOIXPXVIUJB-UHFFFAOYSA-N
XLogP9.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 59.77
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-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole?
The IUPAC name of 2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole (CID 69404909) is 2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole.
What is the SMILES notation for 2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole?
The canonical SMILES for 2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole is CCCCCCCCCCCC(C)n1ccnc1CC1(CCCCCCC)C=CC=CC1.
What is the InChIKey of 2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole?
The InChIKey is BZBPOIXPXVIUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2/c1-4-6-8-10-11-12-13-14-17-21-28(3)32-26-25-31-29(32)27-30(23-19-16-20-24-30)22-18-15-9-7-5-2/h16,19-20,23,25-26,28H,4-15,17-18,21-22,24,27H2,1-3H3.
What are the key properties of 2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole?
2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole has a molecular weight of 440.76 g/mol, XLogP of 9.77, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-heptylcyclohexa-2,4-dien-1-yl)methyl]-1-tridecan-2-ylimidazole is sourced from PubChem (CID 69404909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).