1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole

C46H86N4O2 — CID 174353719

IUPAC1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole
SMILESCC(C)CCCOCCCCCCCCCCCCCn1cnc(-c2nccn2CCCCCCCCCCCCCCOCCCC(C)(C)C)c1
InChIInChI=1S/C46H86N4O2/c1-43(2)31-29-39-51-37-27-23-19-16-12-8-9-13-17-21-25-34-49-41-44(48-42-49)45-47-33-36-50(45)35-26-22-18-14-10-6-7-11-15-20-24-28-38-52-40-30-32-46(3,4)5/h33,36,41-43H,6-32,34-35,37-40H2,1-5H3
InChIKeyIEVCTXIQWAYYBY-UHFFFAOYSA-N
MW727.22 g/mol
LogP14.01
Rot. Bonds37

About 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole

1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole (PubChem CID 174353719) has the molecular formula C46H86N4O2 and a molecular weight of 727.22 g/mol. Its IUPAC name is 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole.

Molecular Properties

Compound Name1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole
PubChem CID174353719
Molecular FormulaC46H86N4O2
Molecular Weight727.22 g/mol
Exact Mass726.68
IUPAC Name1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole
SMILESCC(C)CCCOCCCCCCCCCCCCCn1cnc(-c2nccn2CCCCCCCCCCCCCCOCCCC(C)(C)C)c1
InChIInChI=1S/C46H86N4O2/c1-43(2)31-29-39-51-37-27-23-19-16-12-8-9-13-17-21-25-34-49-41-44(48-42-49)45-47-33-36-50(45)35-26-22-18-14-10-6-7-11-15-20-24-28-38-52-40-30-32-46(3,4)5/h33,36,41-43H,6-32,34-35,37-40H2,1-5H3
InChIKeyIEVCTXIQWAYYBY-UHFFFAOYSA-N
XLogP14.01
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.22
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole
CID 95894779
2-[1-(5,5-Dimethylhexoxymethyl)imidazol-2-yl]pyrazine
CID 144412912
5-(1-Butyl-3-hexadecylimidazol-3-ium-2-yl)-2-hexadecyl-1-octylimidazole
CID 176009009
5-(1-Butylimidazol-2-yl)-2-dodecyl-1-methylimidazole
CID 176009033
2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-imidazole
CID 70773740
2-[(4R)-2,2-dimethyloxan-4-yl]-1-[[3-(2-methylpropyl)imidazol-4-yl]methyl]imidazole
CID 95894778
1',2'-dimethyl-1-[2-(tetrahydro-2H-pyran-3-yl)ethyl]-1H,1'H-2,4'-biimidazole
CID 154564264
3'-isopropyl-1-[2-(tetrahydro-2H-pyran-3-yl)ethyl]-1H,3'H-2,4'-biimidazole
CID 154571525
{trans-4-[(3'-isopropyl-1H,3'H-2,4'-biimidazol-1-yl)methyl]cyclohexyl}methanol
CID 154816507
1-(1,9-dioxaspiro[5.5]undec-4-yl)-1',2'-dimethyl-1H,1'H-2,4'-biimidazole
CID 154819324
[4-[[2-(1,2-Dimethylimidazol-4-yl)imidazol-1-yl]methyl]cyclohexyl]methanol
CID 155909972
3'-isopropyl-1-(trans-4-methoxycyclohexyl)-1H,3'H-2,4'-biimidazole
CID 165422016

Frequently Asked Questions

What is the IUPAC name of 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole?
The IUPAC name of 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole (CID 174353719) is 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole.
What is the SMILES notation for 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole?
The canonical SMILES for 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole is CC(C)CCCOCCCCCCCCCCCCCn1cnc(-c2nccn2CCCCCCCCCCCCCCOCCCC(C)(C)C)c1.
What is the InChIKey of 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole?
The InChIKey is IEVCTXIQWAYYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H86N4O2/c1-43(2)31-29-39-51-37-27-23-19-16-12-8-9-13-17-21-25-34-49-41-44(48-42-49)45-47-33-36-50(45)35-26-22-18-14-10-6-7-11-15-20-24-28-38-52-40-30-32-46(3,4)5/h33,36,41-43H,6-32,34-35,37-40H2,1-5H3.
What are the key properties of 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole?
1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole has a molecular weight of 727.22 g/mol, XLogP of 14.01, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-(4,4-dimethylpentoxy)tetradecyl]-2-[1-[13-(4-methylpentoxy)tridecyl]imidazol-4-yl]imidazole is sourced from PubChem (CID 174353719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).