1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate

C27H42F3N3O8S2 — CID 159347764

IUPAC1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
SMILESCC(=O)OCCCCCN=C=S.CCCCCCOC(C)=O.COS(=O)(=O)[O-].Cn1c(C(F)(F)F)[n+](C)c2ccccc21
InChIInChI=1S/C10H10F3N2.C8H13NO2S.C8H16O2.CH4O4S/c1-14-7-5-3-4-6-8(7)15(2)9(14)10(11,12)13;1-8(10)11-6-4-2-3-5-9-7-12;1-3-4-5-6-7-10-8(2)9;1-5-6(2,3)4/h3-6H,1-2H3;2-6H2,1H3;3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;;;/p-1
InChIKeyLGYDWOXDAJBJNO-UHFFFAOYSA-M
MW657.77 g/mol
LogP5.07
Rot. Bonds12

About 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate

1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate (PubChem CID 159347764) has the molecular formula C27H42F3N3O8S2 and a molecular weight of 657.77 g/mol. Its IUPAC name is 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate.

Molecular Properties

Compound Name1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
PubChem CID159347764
Molecular FormulaC27H42F3N3O8S2
Molecular Weight657.77 g/mol
Exact Mass657.24
IUPAC Name1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
SMILESCC(=O)OCCCCCN=C=S.CCCCCCOC(C)=O.COS(=O)(=O)[O-].Cn1c(C(F)(F)F)[n+](C)c2ccccc21
InChIInChI=1S/C10H10F3N2.C8H13NO2S.C8H16O2.CH4O4S/c1-14-7-5-3-4-6-8(7)15(2)9(14)10(11,12)13;1-8(10)11-6-4-2-3-5-9-7-12;1-3-4-5-6-7-10-8(2)9;1-5-6(2,3)4/h3-6H,1-2H3;2-6H2,1H3;3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;;;/p-1
InChIKeyLGYDWOXDAJBJNO-UHFFFAOYSA-M
XLogP5.07
TPSA140.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
CID 158268019
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate
CID 88506606
1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
CID 155764044
dodecyl sulfate;methyl sulfate;bis(tris(2-acetyloxyethyl)-methylazanium)
CID 173389939
ethene;nonyl acetate
CID 170451195
hexyl 1-methylindole-3-carboxylate
CID 135057842
alumane;hexyl acetate
CID 174832794
azane;tetradecyl acetate
CID 87432458
CID 162323537
CID 162323537
6-isothiocyanatohexyl propanoate
CID 144983698
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate?
The IUPAC name of 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate (CID 159347764) is 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate.
What is the SMILES notation for 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate?
The canonical SMILES for 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate is CC(=O)OCCCCCN=C=S.CCCCCCOC(C)=O.COS(=O)(=O)[O-].Cn1c(C(F)(F)F)[n+](C)c2ccccc21.
What is the InChIKey of 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate?
The InChIKey is LGYDWOXDAJBJNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10F3N2.C8H13NO2S.C8H16O2.CH4O4S/c1-14-7-5-3-4-6-8(7)15(2)9(14)10(11,12)13;1-8(10)11-6-4-2-3-5-9-7-12;1-3-4-5-6-7-10-8(2)9;1-5-6(2,3)4/h3-6H,1-2H3;2-6H2,1H3;3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;;;/p-1.
What are the key properties of 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate?
1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate has a molecular weight of 657.77 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate is sourced from PubChem (CID 159347764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).