1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium

C53H97N2O3+ — CID 101217374

IUPAC1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium
SMILESCCCCCCCCCCCCCCOc1cc(Cn2cc[n+](C)c2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C53H97N2O3/c1-5-8-11-14-17-20-23-26-29-32-35-38-43-56-51-46-50(48-55-42-41-54(4)49-55)47-52(57-44-39-36-33-30-27-24-21-18-15-12-9-6-2)53(51)58-45-40-37-34-31-28-25-22-19-16-13-10-7-3/h41-42,46-47,49H,5-40,43-45,48H2,1-4H3/q+1
InChIKeyUVRGPSXRXNKKRD-UHFFFAOYSA-N
MW810.37 g/mol
LogP16.60
Rot. Bonds44

About 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium

1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium (PubChem CID 101217374) has the molecular formula C53H97N2O3+ and a molecular weight of 810.37 g/mol. Its IUPAC name is 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium
PubChem CID101217374
Molecular FormulaC53H97N2O3+
Molecular Weight810.37 g/mol
Exact Mass809.75
IUPAC Name1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium
SMILESCCCCCCCCCCCCCCOc1cc(Cn2cc[n+](C)c2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC
InChIInChI=1S/C53H97N2O3/c1-5-8-11-14-17-20-23-26-29-32-35-38-43-56-51-46-50(48-55-42-41-54(4)49-55)47-52(57-44-39-36-33-30-27-24-21-18-15-12-9-6-2)53(51)58-45-40-37-34-31-28-25-22-19-16-13-10-7-3/h41-42,46-47,49H,5-40,43-45,48H2,1-4H3/q+1
InChIKeyUVRGPSXRXNKKRD-UHFFFAOYSA-N
XLogP16.60
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.37
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[[3,4,5-tris(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methyl]imidazol-1-ium
CID 102325707
1-[(4-hexadecoxyphenyl)methyl]-3-methylimidazol-3-ium bromide
CID 175685653
1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium
CID 102165464
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
1-methyl-3-(2,3,4-tridodecoxyphenyl)imidazol-1-ium
CID 102232258
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate
CID 11585884

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium (CID 101217374) is 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium is CCCCCCCCCCCCCCOc1cc(Cn2cc[n+](C)c2)cc(OCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCC.
What is the InChIKey of 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium?
The InChIKey is UVRGPSXRXNKKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H97N2O3/c1-5-8-11-14-17-20-23-26-29-32-35-38-43-56-51-46-50(48-55-42-41-54(4)49-55)47-52(57-44-39-36-33-30-27-24-21-18-15-12-9-6-2)53(51)58-45-40-37-34-31-28-25-22-19-16-13-10-7-3/h41-42,46-47,49H,5-40,43-45,48H2,1-4H3/q+1.
What are the key properties of 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium?
1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium has a molecular weight of 810.37 g/mol, XLogP of 16.60, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[3,4,5-tri(tetradecoxy)phenyl]methyl]imidazol-1-ium is sourced from PubChem (CID 101217374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).