2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole

C29H38ClF6N5O10S2 — CID 158095781

IUPAC2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole
SMILESCN(C)C(=O)CCl.CN(C)C(=O)Cn1c(C(F)(F)F)[n+](C)c2ccccc21.COS(=O)(=O)OC.COS(=O)(=O)[O-].FC(F)(F)C1=Nc2ccccc2C1
InChIInChI=1S/C13H15F3N3O.C9H6F3N.C4H8ClNO.C2H6O4S.CH4O4S/c1-17(2)11(20)8-19-10-7-5-4-6-9(10)18(3)12(19)13(14,15)16;10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;1-6(2)4(7)3-5;1-5-7(3,4)6-2;1-5-6(2,3)4/h4-7H,8H2,1-3H3;1-4H,5H2;3H2,1-2H3;1-2H3;1H3,(H,2,3,4)/q+1;;;;/p-1
InChIKeyFOQIQFLMJPHTKE-UHFFFAOYSA-M
MW830.22 g/mol
LogP3.38
Rot. Bonds6

About 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole

2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole (PubChem CID 158095781) has the molecular formula C29H38ClF6N5O10S2 and a molecular weight of 830.22 g/mol. Its IUPAC name is 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole.

Molecular Properties

Compound Name2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole
PubChem CID158095781
Molecular FormulaC29H38ClF6N5O10S2
Molecular Weight830.22 g/mol
Exact Mass829.17
IUPAC Name2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole
SMILESCN(C)C(=O)CCl.CN(C)C(=O)Cn1c(C(F)(F)F)[n+](C)c2ccccc21.COS(=O)(=O)OC.COS(=O)(=O)[O-].FC(F)(F)C1=Nc2ccccc2C1
InChIInChI=1S/C13H15F3N3O.C9H6F3N.C4H8ClNO.C2H6O4S.CH4O4S/c1-17(2)11(20)8-19-10-7-5-4-6-9(10)18(3)12(19)13(14,15)16;10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;1-6(2)4(7)3-5;1-5-7(3,4)6-2;1-5-6(2,3)4/h4-7H,8H2,1-3H3;1-4H,5H2;3H2,1-2H3;1-2H3;1H3,(H,2,3,4)/q+1;;;;/p-1
InChIKeyFOQIQFLMJPHTKE-UHFFFAOYSA-M
XLogP3.38
TPSA180.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.22
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole?
The IUPAC name of 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole (CID 158095781) is 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole.
What is the SMILES notation for 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole?
The canonical SMILES for 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole is CN(C)C(=O)CCl.CN(C)C(=O)Cn1c(C(F)(F)F)[n+](C)c2ccccc21.COS(=O)(=O)OC.COS(=O)(=O)[O-].FC(F)(F)C1=Nc2ccccc2C1.
What is the InChIKey of 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole?
The InChIKey is FOQIQFLMJPHTKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15F3N3O.C9H6F3N.C4H8ClNO.C2H6O4S.CH4O4S/c1-17(2)11(20)8-19-10-7-5-4-6-9(10)18(3)12(19)13(14,15)16;10-9(11,12)8-5-6-3-1-2-4-7(6)13-8;1-6(2)4(7)3-5;1-5-7(3,4)6-2;1-5-6(2,3)4/h4-7H,8H2,1-3H3;1-4H,5H2;3H2,1-2H3;1-2H3;1H3,(H,2,3,4)/q+1;;;;/p-1.
What are the key properties of 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole?
2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole has a molecular weight of 830.22 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]acetamide;dimethyl sulfate;methyl sulfate;2-(trifluoromethyl)-3H-indole is sourced from PubChem (CID 158095781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).