2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole

C37H56N2 — CID 69393726

IUPAC2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole
SMILESCCCCCCCCCCCn1ccnc1C(CCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C37H56N2/c1-4-6-8-10-11-12-13-15-23-30-39-31-29-38-36(39)35(28-22-14-9-7-5-2)37(3,34-26-20-17-21-27-34)32-33-24-18-16-19-25-33/h16-21,24-27,29,31,35H,4-15,22-23,28,30,32H2,1-3H3
InChIKeyNBMPTMXJOXQQEL-UHFFFAOYSA-N
MW528.87 g/mol
LogP11.06
Rot. Bonds21

About 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole

2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole (PubChem CID 69393726) has the molecular formula C37H56N2 and a molecular weight of 528.87 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole
PubChem CID69393726
Molecular FormulaC37H56N2
Molecular Weight528.87 g/mol
Exact Mass528.44
IUPAC Name2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole
SMILESCCCCCCCCCCCn1ccnc1C(CCCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C37H56N2/c1-4-6-8-10-11-12-13-15-23-30-39-31-29-38-36(39)35(28-22-14-9-7-5-2)37(3,34-26-20-17-21-27-34)32-33-24-18-16-19-25-33/h16-21,24-27,29,31,35H,4-15,22-23,28,30,32H2,1-3H3
InChIKeyNBMPTMXJOXQQEL-UHFFFAOYSA-N
XLogP11.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.87
LogP ≤ 511.06
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-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-nonylimidazole
CID 69394767
2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole
CID 69393145
2-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-tridecylimidazole
CID 69395057
1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole
CID 69394432
1-hexyl-2-(2-methyl-1,2-diphenylnonan-3-yl)imidazole
CID 69393943
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole
CID 69395580
2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole
CID 69398198
2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole
CID 69389553
2-(2-methyl-1,2-diphenylpentadecan-3-yl)-1-pentylimidazole
CID 69390029
1-hexyl-2-(2-methyl-1,2-diphenyloctan-3-yl)imidazole
CID 69386928
1-dodecyl-2-(2-methyl-1,2-diphenyltridecan-3-yl)imidazole
CID 69396235
2-(2-methyl-1,2-diphenyltridecan-3-yl)-1-pentylimidazole
CID 69396390

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole?
The IUPAC name of 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole (CID 69393726) is 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole.
What is the SMILES notation for 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole?
The canonical SMILES for 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole is CCCCCCCCCCCn1ccnc1C(CCCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole?
The InChIKey is NBMPTMXJOXQQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2/c1-4-6-8-10-11-12-13-15-23-30-39-31-29-38-36(39)35(28-22-14-9-7-5-2)37(3,34-26-20-17-21-27-34)32-33-24-18-16-19-25-33/h16-21,24-27,29,31,35H,4-15,22-23,28,30,32H2,1-3H3.
What are the key properties of 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole?
2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole has a molecular weight of 528.87 g/mol, XLogP of 11.06, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole is sourced from PubChem (CID 69393726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).