1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole

C37H66N2 — CID 69405062

IUPAC1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole
SMILESCCCCCCCCCCCCCC(C)n1ccnc1C1(CCCCCCCCCCCCC)C=CC=CC1
InChIInChI=1S/C37H66N2/c1-4-6-8-10-12-14-16-18-20-22-25-29-35(3)39-34-33-38-36(39)37(31-27-24-28-32-37)30-26-23-21-19-17-15-13-11-9-7-5-2/h24,27-28,31,33-35H,4-23,25-26,29-30,32H2,1-3H3
InChIKeyRTXBXURXLKOCFL-UHFFFAOYSA-N
MW538.95 g/mol
LogP12.60
Rot. Bonds26

About 1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole

1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole (PubChem CID 69405062) has the molecular formula C37H66N2 and a molecular weight of 538.95 g/mol. Its IUPAC name is 1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole.

Molecular Properties

Compound Name1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole
PubChem CID69405062
Molecular FormulaC37H66N2
Molecular Weight538.95 g/mol
Exact Mass538.52
IUPAC Name1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole
SMILESCCCCCCCCCCCCCC(C)n1ccnc1C1(CCCCCCCCCCCCC)C=CC=CC1
InChIInChI=1S/C37H66N2/c1-4-6-8-10-12-14-16-18-20-22-25-29-35(3)39-34-33-38-36(39)37(31-27-24-28-32-37)30-26-23-21-19-17-15-13-11-9-7-5-2/h24,27-28,31,33-35H,4-23,25-26,29-30,32H2,1-3H3
InChIKeyRTXBXURXLKOCFL-UHFFFAOYSA-N
XLogP12.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.95
LogP ≤ 512.60
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-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole?
The IUPAC name of 1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole (CID 69405062) is 1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole.
What is the SMILES notation for 1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole?
The canonical SMILES for 1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole is CCCCCCCCCCCCCC(C)n1ccnc1C1(CCCCCCCCCCCCC)C=CC=CC1.
What is the InChIKey of 1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole?
The InChIKey is RTXBXURXLKOCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N2/c1-4-6-8-10-12-14-16-18-20-22-25-29-35(3)39-34-33-38-36(39)37(31-27-24-28-32-37)30-26-23-21-19-17-15-13-11-9-7-5-2/h24,27-28,31,33-35H,4-23,25-26,29-30,32H2,1-3H3.
What are the key properties of 1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole?
1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole has a molecular weight of 538.95 g/mol, XLogP of 12.60, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentadecan-2-yl-2-(1-tridecylcyclohexa-2,4-dien-1-yl)imidazole is sourced from PubChem (CID 69405062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).