1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate

C29H39F3MnN6O4S+2 — CID 142284155

IUPAC1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate
SMILESCCn1c(CN2CCCC2[C@H]2CCCN2Cc2nc3ccccc3n2CC)nc2ccccc21.O.O=S(=O)(O)C(F)(F)F.[Mn+2]
InChIInChI=1S/C28H36N6.CHF3O3S.Mn.H2O/c1-3-33-23-13-7-5-11-21(23)29-27(33)19-31-17-9-15-25(31)26-16-10-18-32(26)20-28-30-22-12-6-8-14-24(22)34(28)4-2;2-1(3,4)8(5,6)7;;/h5-8,11-14,25-26H,3-4,9-10,15-20H2,1-2H3;(H,5,6,7);;1H2/q;;+2;/t25-,26?;;;/m1.../s1
InChIKeyHKWCRGWAUYMEKB-OYSGOZGCSA-N
MW679.67 g/mol
LogP4.62
Rot. Bonds7

About 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate

1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate (PubChem CID 142284155) has the molecular formula C29H39F3MnN6O4S+2 and a molecular weight of 679.67 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate.

Molecular Properties

Compound Name1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate
PubChem CID142284155
Molecular FormulaC29H39F3MnN6O4S+2
Molecular Weight679.67 g/mol
Exact Mass679.21
IUPAC Name1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate
SMILESCCn1c(CN2CCCC2[C@H]2CCCN2Cc2nc3ccccc3n2CC)nc2ccccc21.O.O=S(=O)(O)C(F)(F)F.[Mn+2]
InChIInChI=1S/C28H36N6.CHF3O3S.Mn.H2O/c1-3-33-23-13-7-5-11-21(23)29-27(33)19-31-17-9-15-25(31)26-16-10-18-32(26)20-28-30-22-12-6-8-14-24(22)34(28)4-2;2-1(3,4)8(5,6)7;;/h5-8,11-14,25-26H,3-4,9-10,15-20H2,1-2H3;(H,5,6,7);;1H2/q;;+2;/t25-,26?;;;/m1.../s1
InChIKeyHKWCRGWAUYMEKB-OYSGOZGCSA-N
XLogP4.62
TPSA127.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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
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
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
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
2-[(4,7-Dimethyl-1,4,7-triazonan-1-yl)methyl]-1-methylbenzimidazole;iron(5+);bis(trifluoromethanesulfonate)
CID 168350533

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate?
The IUPAC name of 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate (CID 142284155) is 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate.
What is the SMILES notation for 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate?
The canonical SMILES for 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate is CCn1c(CN2CCCC2[C@H]2CCCN2Cc2nc3ccccc3n2CC)nc2ccccc21.O.O=S(=O)(O)C(F)(F)F.[Mn+2].
What is the InChIKey of 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate?
The InChIKey is HKWCRGWAUYMEKB-OYSGOZGCSA-N. The full InChI is InChI=1S/C28H36N6.CHF3O3S.Mn.H2O/c1-3-33-23-13-7-5-11-21(23)29-27(33)19-31-17-9-15-25(31)26-16-10-18-32(26)20-28-30-22-12-6-8-14-24(22)34(28)4-2;2-1(3,4)8(5,6)7;;/h5-8,11-14,25-26H,3-4,9-10,15-20H2,1-2H3;(H,5,6,7);;1H2/q;;+2;/t25-,26?;;;/m1.../s1.
What are the key properties of 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate?
1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate has a molecular weight of 679.67 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-[(2R)-1-[(1-ethylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]benzimidazole;manganese(2+);trifluoromethanesulfonic acid;hydrate is sourced from PubChem (CID 142284155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).