1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)

C25H30F6N4O6S2 — CID 139108714

IUPAC1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESCC(C)n1c(Cc2n(C(C)C)c3ccccc3[n+]2C)[n+](C)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H30N4.2CHF3O3S/c1-16(2)26-20-13-9-7-11-18(20)24(5)22(26)15-23-25(6)19-12-8-10-14-21(19)27(23)17(3)4;2*2-1(3,4)8(5,6)7/h7-14,16-17H,15H2,1-6H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyFXKHWHWNHWYUBQ-UHFFFAOYSA-L
MW660.66 g/mol
LogP4.10
Rot. Bonds4

About 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)

1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 139108714) has the molecular formula C25H30F6N4O6S2 and a molecular weight of 660.66 g/mol. Its IUPAC name is 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)
PubChem CID139108714
Molecular FormulaC25H30F6N4O6S2
Molecular Weight660.66 g/mol
Exact Mass660.15
IUPAC Name1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESCC(C)n1c(Cc2n(C(C)C)c3ccccc3[n+]2C)[n+](C)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H30N4.2CHF3O3S/c1-16(2)26-20-13-9-7-11-18(20)24(5)22(26)15-23-25(6)19-12-8-10-14-21(19)27(23)17(3)4;2*2-1(3,4)8(5,6)7/h7-14,16-17H,15H2,1-6H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyFXKHWHWNHWYUBQ-UHFFFAOYSA-L
XLogP4.10
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.66
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]-N,N-dimethyl-ethanamine
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1-[(1-Butylbenzimidazol-2-yl)methyl]benzotriazole
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1-[[1-(2-Methylsulfanylethyl)benzimidazol-2-yl]methyl]benzotriazole
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1-[[1-(2-Methylsulfinylethyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272016
1-[[1-(2-Methylsulfonylethyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272017
N-[2-[2-(benzotriazol-2-ylmethyl)benzimidazol-1-yl]ethyl]-N-isopropyl-propan-2-amine
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1-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-3-isopropenyl-benzimidazol-2-one
CID 15956495
1-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-3-isopropyl-benzimidazol-2-one
CID 15956496
1-[[1-[3-(Dimethylamino)propyl]benzimidazol-2-yl]methyl]-3-isopropenyl-benzimidazol-2-one
CID 15956498
ST50165328
CID 333947

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate) (CID 139108714) is 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate) is CC(C)n1c(Cc2n(C(C)C)c3ccccc3[n+]2C)[n+](C)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is FXKHWHWNHWYUBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H30N4.2CHF3O3S/c1-16(2)26-20-13-9-7-11-18(20)24(5)22(26)15-23-25(6)19-12-8-10-14-21(19)27(23)17(3)4;2*2-1(3,4)8(5,6)7/h7-14,16-17H,15H2,1-6H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)?
1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 660.66 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139108714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).