1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole

C32H56N2 — CID 69405431

IUPAC1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole
SMILESCCCCCCCCCCCCCCCC1(c2nccn2C(C)CCCCCC)C=CC=CC1
InChIInChI=1S/C32H56N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-21-25-32(26-22-19-23-27-32)31-33-28-29-34(31)30(3)24-20-9-7-5-2/h19,22-23,26,28-30H,4-18,20-21,24-25,27H2,1-3H3
InChIKeyROPUWMJLZZSVAZ-UHFFFAOYSA-N
MW468.81 g/mol
LogP10.65
Rot. Bonds21

About 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole

1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole (PubChem CID 69405431) has the molecular formula C32H56N2 and a molecular weight of 468.81 g/mol. Its IUPAC name is 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole.

Molecular Properties

Compound Name1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole
PubChem CID69405431
Molecular FormulaC32H56N2
Molecular Weight468.81 g/mol
Exact Mass468.44
IUPAC Name1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole
SMILESCCCCCCCCCCCCCCCC1(c2nccn2C(C)CCCCCC)C=CC=CC1
InChIInChI=1S/C32H56N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-21-25-32(26-22-19-23-27-32)31-33-28-29-34(31)30(3)24-20-9-7-5-2/h19,22-23,26,28-30H,4-18,20-21,24-25,27H2,1-3H3
InChIKeyROPUWMJLZZSVAZ-UHFFFAOYSA-N
XLogP10.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 510.65
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 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole?
The IUPAC name of 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole (CID 69405431) is 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole.
What is the SMILES notation for 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole?
The canonical SMILES for 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole is CCCCCCCCCCCCCCCC1(c2nccn2C(C)CCCCCC)C=CC=CC1.
What is the InChIKey of 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole?
The InChIKey is ROPUWMJLZZSVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-21-25-32(26-22-19-23-27-32)31-33-28-29-34(31)30(3)24-20-9-7-5-2/h19,22-23,26,28-30H,4-18,20-21,24-25,27H2,1-3H3.
What are the key properties of 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole?
1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole has a molecular weight of 468.81 g/mol, XLogP of 10.65, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-2-yl-2-(1-pentadecylcyclohexa-2,4-dien-1-yl)imidazole is sourced from PubChem (CID 69405431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).