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

C27H41F3N4O10S2 — CID 158268019

IUPAC1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-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)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9F3N3O2.C8H13NO2S.C8H16O2.CH4O4S/c1-14-7-4-3-6(16(17)18)5-8(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/h3-5H,1-2H3;2-6H2,1H3;3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;;;/p-1
InChIKeyGIRQJWFVAMZSIG-UHFFFAOYSA-M
MW702.77 g/mol
LogP4.98
Rot. Bonds13

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

1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate (PubChem CID 158268019) has the molecular formula C27H41F3N4O10S2 and a molecular weight of 702.77 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
PubChem CID158268019
Molecular FormulaC27H41F3N4O10S2
Molecular Weight702.77 g/mol
Exact Mass702.22
IUPAC Name1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-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)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H9F3N3O2.C8H13NO2S.C8H16O2.CH4O4S/c1-14-7-4-3-6(16(17)18)5-8(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/h3-5H,1-2H3;2-6H2,1H3;3-7H2,1-2H3;1H3,(H,2,3,4)/q+1;;;/p-1
InChIKeyGIRQJWFVAMZSIG-UHFFFAOYSA-M
XLogP4.98
TPSA183.34 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.77
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
CID 159347764
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
1,2,3-trimethyl-5-nitrobenzimidazol-1-ium
CID 101101560
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
CID 76678133
5-(4-nitrophenyl)pentyl acetate
CID 101451915
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300603
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate?
The IUPAC name of 1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate (CID 158268019) is 1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate.
What is the SMILES notation for 1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate?
The canonical SMILES for 1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-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)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate?
The InChIKey is GIRQJWFVAMZSIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9F3N3O2.C8H13NO2S.C8H16O2.CH4O4S/c1-14-7-4-3-6(16(17)18)5-8(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/h3-5H,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-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate?
1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate has a molecular weight of 702.77 g/mol, XLogP of 4.98, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-2-(trifluoromethyl)benzimidazol-1-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate is sourced from PubChem (CID 158268019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).