1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride

C53H109ClN2 — CID 159863547

IUPAC1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC(CCCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)n1cc[n+](C)c1.[Cl-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C53H73N2.ClH.18H2/c1-5-8-11-14-17-20-23-26-27-30-33-36-39-42-47-53(55-50-49-54(4)51-55)48-43-46-52(44-40-37-34-31-28-24-21-18-15-12-9-6-2)45-41-38-35-32-29-25-22-19-16-13-10-7-3;;;;;;;;;;;;;;;;;;;/h1,49-53H,6-7,9-10,12-13,15-16,18-19,21-22,24-25,28-29,31-32,34-35,37-38,40-41,43-46,48H2,2-4H3;19*1H/q+1;;;;;;;;;;;;;;;;;;;/p-1
InChIKeyGRYDLFDUXUZCEG-UHFFFAOYSA-M
MW809.92 g/mol
LogP13.91
Rot. Bonds31

About 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride

1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride (PubChem CID 159863547) has the molecular formula C53H109ClN2 and a molecular weight of 809.92 g/mol. Its IUPAC name is 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride.

Molecular Properties

Compound Name1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride
PubChem CID159863547
Molecular FormulaC53H109ClN2
Molecular Weight809.92 g/mol
Exact Mass808.83
IUPAC Name1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC(CCCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)n1cc[n+](C)c1.[Cl-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C53H73N2.ClH.18H2/c1-5-8-11-14-17-20-23-26-27-30-33-36-39-42-47-53(55-50-49-54(4)51-55)48-43-46-52(44-40-37-34-31-28-24-21-18-15-12-9-6-2)45-41-38-35-32-29-25-22-19-16-13-10-7-3;;;;;;;;;;;;;;;;;;;/h1,49-53H,6-7,9-10,12-13,15-16,18-19,21-22,24-25,28-29,31-32,34-35,37-38,40-41,43-46,48H2,2-4H3;19*1H/q+1;;;;;;;;;;;;;;;;;;;/p-1
InChIKeyGRYDLFDUXUZCEG-UHFFFAOYSA-M
XLogP13.91
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(24-tetradecyloctatriaconta-1,3,5,7,9,11,13,15,17-nonayn-19-yl)imidazol-1-ium;1-(4-hexadecylicosyl)-3-methylimidazol-3-ium;1-methyl-3-(15-tetradecylheptatriacontan-19-yl)imidazol-1-ium;molecular hydrogen;2-[3-(24-tetradecyloctatriacontan-19-yl)imidazol-1-ium-1-yl]ethanol;2-[3-(20-tetradecyltetratriacontan-15-yl)imidazol-1-ium-1-yl]ethanol;pentachloride
CID 163833255
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-(2-heptadecylicosyl)-3-methylimidazol-3-ium
CID 24812395
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729
1-methyl-3-[1-[3-[2-(3-methylimidazol-3-ium-1-yl)dodecylsulfanyl]propylsulfanyl]dodecan-2-yl]imidazol-1-ium dibromide
CID 175686231
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane
CID 159743950
1-(1-hexadecoxypropan-2-yl)-3-methylimidazol-3-ium
CID 19965790
23-pentyloctatetracontane
CID 90998666
7-pentyltetracosane
CID 91021095

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride?
The IUPAC name of 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride (CID 159863547) is 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride.
What is the SMILES notation for 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride?
The canonical SMILES for 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride is C#CC#CC#CC#CC#CC#CC#CC#CC(CCCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)n1cc[n+](C)c1.[Cl-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride?
The InChIKey is GRYDLFDUXUZCEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H73N2.ClH.18H2/c1-5-8-11-14-17-20-23-26-27-30-33-36-39-42-47-53(55-50-49-54(4)51-55)48-43-46-52(44-40-37-34-31-28-24-21-18-15-12-9-6-2)45-41-38-35-32-29-25-22-19-16-13-10-7-3;;;;;;;;;;;;;;;;;;;/h1,49-53H,6-7,9-10,12-13,15-16,18-19,21-22,24-25,28-29,31-32,34-35,37-38,40-41,43-46,48H2,2-4H3;19*1H/q+1;;;;;;;;;;;;;;;;;;;/p-1.
What are the key properties of 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride?
1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride has a molecular weight of 809.92 g/mol, XLogP of 13.91, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(21-tetradecylpentatriaconta-1,3,5,7,9,11,13,15-octayn-17-yl)imidazol-1-ium;molecular hydrogen;chloride is sourced from PubChem (CID 159863547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).