chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate

C25H30Cl3F3N4O3S — CID 139108716

IUPACchloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate
SMILESCC(C)N1/C(=C/c2n(C(C)C)c3ccccc3[n+]2C)N(C)c2ccccc21.ClC(Cl)Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H29N4.CHCl3.CHF3O3S/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;2-1(3)4;2-1(3,4)8(5,6)7/h7-17H,1-6H3;1H;(H,5,6,7)/q+1;;/p-1
InChIKeyTWPGFAFGFJGITN-UHFFFAOYSA-M
MW629.96 g/mol
LogP6.75
Rot. Bonds3

About chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate

chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate (PubChem CID 139108716) has the molecular formula C25H30Cl3F3N4O3S and a molecular weight of 629.96 g/mol. Its IUPAC name is chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate.

Molecular Properties

Compound Namechloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate
PubChem CID139108716
Molecular FormulaC25H30Cl3F3N4O3S
Molecular Weight629.96 g/mol
Exact Mass628.11
IUPAC Namechloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate
SMILESCC(C)N1/C(=C/c2n(C(C)C)c3ccccc3[n+]2C)N(C)c2ccccc21.ClC(Cl)Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H29N4.CHCl3.CHF3O3S/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;2-1(3)4;2-1(3,4)8(5,6)7/h7-17H,1-6H3;1H;(H,5,6,7)/q+1;;/p-1
InChIKeyTWPGFAFGFJGITN-UHFFFAOYSA-M
XLogP6.75
TPSA72.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.96
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2-Methylsulfonylethyl)benzimidazol-2-yl]methyl]benzotriazole
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1-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-3-isopropyl-benzimidazol-2-one
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1-[[1-[3-(Dimethylamino)propyl]benzimidazol-2-yl]methyl]-3-isopropenyl-benzimidazol-2-one
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ST50165328
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2-propylsulfonyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole
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Frequently Asked Questions

What is the IUPAC name of chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate?
The IUPAC name of chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate (CID 139108716) is chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate.
What is the SMILES notation for chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate?
The canonical SMILES for chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate is CC(C)N1/C(=C/c2n(C(C)C)c3ccccc3[n+]2C)N(C)c2ccccc21.ClC(Cl)Cl.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate?
The InChIKey is TWPGFAFGFJGITN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29N4.CHCl3.CHF3O3S/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;2-1(3)4;2-1(3,4)8(5,6)7/h7-17H,1-6H3;1H;(H,5,6,7)/q+1;;/p-1.
What are the key properties of chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate?
chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate has a molecular weight of 629.96 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate is sourced from PubChem (CID 139108716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).