copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)

C18H19CuF6N5O7S2 — CID 139204101

IUPACcopper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)
SMILESC/C(=N\N(C)c1nc2ccccc2[nH]1)c1ccccn1.CO.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/C15H15N5.2CHF3O3S.CH4O.Cu/c1-11(12-7-5-6-10-16-12)19-20(2)15-17-13-8-3-4-9-14(13)18-15;2*2-1(3,4)8(5,6)7;1-2;/h3-10H,1-2H3,(H,17,18);2*(H,5,6,7);2H,1H3;/q;;;;+2/p-2/b19-11+;;;;
InChIKeyLUWYUDVRAOCPHB-BLPBPUGCSA-L
MW659.05 g/mol
LogP2.53
Rot. Bonds3

About copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)

copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate) (PubChem CID 139204101) has the molecular formula C18H19CuF6N5O7S2 and a molecular weight of 659.05 g/mol. Its IUPAC name is copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecopper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)
PubChem CID139204101
Molecular FormulaC18H19CuF6N5O7S2
Molecular Weight659.05 g/mol
Exact Mass657.99
IUPAC Namecopper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)
SMILESC/C(=N\N(C)c1nc2ccccc2[nH]1)c1ccccn1.CO.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2]
InChIInChI=1S/C15H15N5.2CHF3O3S.CH4O.Cu/c1-11(12-7-5-6-10-16-12)19-20(2)15-17-13-8-3-4-9-14(13)18-15;2*2-1(3,4)8(5,6)7;1-2;/h3-10H,1-2H3,(H,17,18);2*(H,5,6,7);2H,1H3;/q;;;;+2/p-2/b19-11+;;;;
InChIKeyLUWYUDVRAOCPHB-BLPBPUGCSA-L
XLogP2.53
TPSA191.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)
CID 139204103
5-{(1E)-[2-(1H-1,3-Benzodiazol-2-yl)-2-methylhydrazinylidene]methyl}-1H-imidazol-3-ium trifluoromethanesulfonate monohydrate
CID 168308229
oxidanium;1-methyl-4-propan-2-ylbenzene;2-pyridin-2-yl-1H-benzimidazole;ruthenium(2+);bis(trifluoromethanesulfonate);hydrate
CID 168332385

Frequently Asked Questions

What is the IUPAC name of copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)?
The IUPAC name of copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate) (CID 139204101) is copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate).
What is the SMILES notation for copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)?
The canonical SMILES for copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate) is C/C(=N\N(C)c1nc2ccccc2[nH]1)c1ccccn1.CO.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].
What is the InChIKey of copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)?
The InChIKey is LUWYUDVRAOCPHB-BLPBPUGCSA-L. The full InChI is InChI=1S/C15H15N5.2CHF3O3S.CH4O.Cu/c1-11(12-7-5-6-10-16-12)19-20(2)15-17-13-8-3-4-9-14(13)18-15;2*2-1(3,4)8(5,6)7;1-2;/h3-10H,1-2H3,(H,17,18);2*(H,5,6,7);2H,1H3;/q;;;;+2/p-2/b19-11+;;;;.
What are the key properties of copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate)?
copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate) has a molecular weight of 659.05 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for copper;methanol;N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139204101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).