manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)

C26H30F6MnN6O6S2 — CID 139041827

IUPACmanganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)
SMILESCN(Cc1nc2ccccc2n1C)C[C@@H]1CCCN1Cc1nc2ccccc2n1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
InChIInChI=1S/C24H30N6.2CHF3O3S.Mn/c1-27(16-23-25-19-10-4-6-12-21(19)28(23)2)15-18-9-8-14-30(18)17-24-26-20-11-5-7-13-22(20)29(24)3;2*2-1(3,4)8(5,6)7;/h4-7,10-13,18H,8-9,14-17H2,1-3H3;2*(H,5,6,7);/q;;;+2/p-2/t18-;;;/m0.../s1
InChIKeyHWZVDSXLVAMQRN-LPECGTQYSA-L
MW755.62 g/mol
LogP3.66
Rot. Bonds6

About manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)

manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate) (PubChem CID 139041827) has the molecular formula C26H30F6MnN6O6S2 and a molecular weight of 755.62 g/mol. Its IUPAC name is manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namemanganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)
PubChem CID139041827
Molecular FormulaC26H30F6MnN6O6S2
Molecular Weight755.62 g/mol
Exact Mass755.10
IUPAC Namemanganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)
SMILESCN(Cc1nc2ccccc2n1C)C[C@@H]1CCCN1Cc1nc2ccccc2n1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
InChIInChI=1S/C24H30N6.2CHF3O3S.Mn/c1-27(16-23-25-19-10-4-6-12-21(19)28(23)2)15-18-9-8-14-30(18)17-24-26-20-11-5-7-13-22(20)29(24)3;2*2-1(3,4)8(5,6)7;/h4-7,10-13,18H,8-9,14-17H2,1-3H3;2*(H,5,6,7);/q;;;+2/p-2/t18-;;;/m0.../s1
InChIKeyHWZVDSXLVAMQRN-LPECGTQYSA-L
XLogP3.66
TPSA156.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.62
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 139052210
CID 139052210
Tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)
CID 139052213
Bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)
CID 139108712
1-Methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)
CID 139108714
chloroform;(2E)-1-methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methylidene]-3-propan-2-ylbenzimidazole;trifluoromethanesulfonate
CID 139108716
Acetonitrile;(9,15,30-triethyl-1-fluoro-9,12,15,30-tetraza-2,22,23-triazonia-1-germanuidaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-2(10),3,5,7,14(22),16,18,20,23(31),24,26,28-dodecaen-1-yl) trifluoromethanesulfonate;bis(trifluoromethanesulfonate)
CID 139188548
dichloromethane;iron(4+);[6-[[(2S)-2-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-pyridinyl]-tri(propan-2-yl)silane;bis(trifluoromethanesulfonate)
CID 168333374
Oxidanium;acetonitrile;1-ethyl-2-[6-(1-ethylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;lutetium(3+);tris(trifluoromethanesulfonate)
CID 168336729
acetonitrile;N,N-bis[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-ylmethanamine;iron(3+);bis(trifluoromethanesulfonate)
CID 168343661
Dicopper;tetraoxidanium;bis(1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole);tetrakis(trifluoromethanesulfonate)
CID 168348705
dichloromethane;iron(4+);1-methyl-2-[[(2S)-2-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;bis(trifluoromethanesulfonate)
CID 168348999
Dioxidanium;2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-1-methylbenzimidazole;iron(5+);bis(trifluoromethanesulfonate)
CID 168350532

Frequently Asked Questions

What is the IUPAC name of manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)?
The IUPAC name of manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate) (CID 139041827) is manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate).
What is the SMILES notation for manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)?
The canonical SMILES for manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate) is CN(Cc1nc2ccccc2n1C)C[C@@H]1CCCN1Cc1nc2ccccc2n1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].
What is the InChIKey of manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)?
The InChIKey is HWZVDSXLVAMQRN-LPECGTQYSA-L. The full InChI is InChI=1S/C24H30N6.2CHF3O3S.Mn/c1-27(16-23-25-19-10-4-6-12-21(19)28(23)2)15-18-9-8-14-30(18)17-24-26-20-11-5-7-13-22(20)29(24)3;2*2-1(3,4)8(5,6)7;/h4-7,10-13,18H,8-9,14-17H2,1-3H3;2*(H,5,6,7);/q;;;+2/p-2/t18-;;;/m0.../s1.
What are the key properties of manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)?
manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate) has a molecular weight of 755.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139041827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).