1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide

C41H85BrN2 — CID 67791889

IUPAC1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide
SMILESCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC[N+]1=CN(CC)CC1.[Br-]
InChIInChI=1S/C24H49N2.C17H36.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-22-25(4-2)24-26;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h24H,3-23H2,1-2H3;3-17H2,1-2H3;1H/q+1;;/p-1
InChIKeyGGYMPQJJQPMACG-UHFFFAOYSA-M
MW686.05 g/mol
LogP10.90
Rot. Bonds33

About 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide

1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide (PubChem CID 67791889) has the molecular formula C41H85BrN2 and a molecular weight of 686.05 g/mol. Its IUPAC name is 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide.

Molecular Properties

Compound Name1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide
PubChem CID67791889
Molecular FormulaC41H85BrN2
Molecular Weight686.05 g/mol
Exact Mass684.59
IUPAC Name1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide
SMILESCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC[N+]1=CN(CC)CC1.[Br-]
InChIInChI=1S/C24H49N2.C17H36.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-22-25(4-2)24-26;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h24H,3-23H2,1-2H3;3-17H2,1-2H3;1H/q+1;;/p-1
InChIKeyGGYMPQJJQPMACG-UHFFFAOYSA-M
XLogP10.90
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.05
LogP ≤ 510.90
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'}

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Related Compounds

1,3-didodecyl-4,5-dihydroimidazol-1-ium
CID 91234193
1-methyl-3-octyl-4,5-dihydroimidazol-1-ium
CID 15520754
1-ethyl-3-octyl-2H-pyrimidin-3-ium
CID 68980714
3-dodecyl-4,5-dihydro-1H-imidazol-3-ium
CID 18981726
1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium
CID 175583479
1-ethyl-3-tritriacontan-17-yl-4,5-dihydroimidazol-1-ium
CID 67790822
CID 177073534
CID 177073534
1,3-diethyl-5,6-dihydro-4H-pyrimidin-1-ium hexafluorophosphate
CID 10869879
1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide
CID 25195332
2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium
CID 22002619
3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride
CID 70272813
1-decyl-3-ethyl-2H-imidazole
CID 19864130

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide?
The IUPAC name of 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide (CID 67791889) is 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide.
What is the SMILES notation for 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide?
The canonical SMILES for 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide is CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCC[N+]1=CN(CC)CC1.[Br-].
What is the InChIKey of 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide?
The InChIKey is GGYMPQJJQPMACG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H49N2.C17H36.BrH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-23-22-25(4-2)24-26;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h24H,3-23H2,1-2H3;3-17H2,1-2H3;1H/q+1;;/p-1.
What are the key properties of 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide?
1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide has a molecular weight of 686.05 g/mol, XLogP of 10.90, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide is sourced from PubChem (CID 67791889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).