2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate

C15H22F3N5O3S — CID 11603923

IUPAC2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate
SMILESC/N=N/N(C)C(C)(C)c1n(C)c2ccccc2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H22N5.CHF3O3S/c1-14(2,19(6)16-15-3)13-17(4)11-9-7-8-10-12(11)18(13)5;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1/b16-15+;
InChIKeySASIZNQVUZPMKK-GEEYTBSJSA-M
MW409.43 g/mol
LogP2.22
Rot. Bonds3

About 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate

2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate (PubChem CID 11603923) has the molecular formula C15H22F3N5O3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate
PubChem CID11603923
Molecular FormulaC15H22F3N5O3S
Molecular Weight409.43 g/mol
Exact Mass409.14
IUPAC Name2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate
SMILESC/N=N/N(C)C(C)(C)c1n(C)c2ccccc2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C14H22N5.CHF3O3S/c1-14(2,19(6)16-15-3)13-17(4)11-9-7-8-10-12(11)18(13)5;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1/b16-15+;
InChIKeySASIZNQVUZPMKK-GEEYTBSJSA-M
XLogP2.22
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate
CID 88506606
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540
1,3-dimethyl-2-(2-methylhexan-2-yl)benzimidazol-3-ium
CID 155764044
1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;hexyl acetate;5-isothiocyanatopentyl acetate;methyl sulfate
CID 159347764
4-[3-methyl-2-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonic acid
CID 130215055
1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate
CID 87937068
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium;methyl sulfate
CID 153338188
1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate
CID 86643574
1,3-dimethyl-2-(trifluoromethyl)benzimidazol-3-ium;2-ethyl-N-methylaniline;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 158104445
1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 177269932
10-ethyl-5-methylindolo[3,2-b]quinolin-5-ium;trifluoromethanesulfonate
CID 10597676
1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)
CID 162786667

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate (CID 11603923) is 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate is C/N=N/N(C)C(C)(C)c1n(C)c2ccccc2[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate?
The InChIKey is SASIZNQVUZPMKK-GEEYTBSJSA-M. The full InChI is InChI=1S/C14H22N5.CHF3O3S/c1-14(2,19(6)16-15-3)13-17(4)11-9-7-8-10-12(11)18(13)5;2-1(3,4)8(5,6)7/h7-10H,1-6H3;(H,5,6,7)/q+1;/p-1/b16-15+;.
What are the key properties of 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate?
2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate has a molecular weight of 409.43 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-3-ium-2-yl)-N-methyl-N-(methyldiazenyl)propan-2-amine;trifluoromethanesulfonate is sourced from PubChem (CID 11603923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).