N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)

C25H27F6MnN5O6S2 — CID 139168628

IUPACN,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc(CN(Cc2ccccn2)C[C@@H]2CCCN2Cc2ccccn2)nc1
InChIInChI=1S/C23H27N5.2CHF3O3S.Mn/c1-4-12-24-20(8-1)16-27(17-21-9-2-5-13-25-21)19-23-11-7-15-28(23)18-22-10-3-6-14-26-22;2*2-1(3,4)8(5,6)7;/h1-6,8-10,12-14,23H,7,11,15-19H2;2*(H,5,6,7);/q;;;+2/p-2/t23-;;;/m0.../s1
InChIKeyLZKPLKCULNKCEU-AQUVTFJZSA-L
MW726.58 g/mol
LogP3.64
Rot. Bonds8

About N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)

N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate) (PubChem CID 139168628) has the molecular formula C25H27F6MnN5O6S2 and a molecular weight of 726.58 g/mol. Its IUPAC name is N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound NameN,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)
PubChem CID139168628
Molecular FormulaC25H27F6MnN5O6S2
Molecular Weight726.58 g/mol
Exact Mass726.07
IUPAC NameN,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc(CN(Cc2ccccn2)C[C@@H]2CCCN2Cc2ccccn2)nc1
InChIInChI=1S/C23H27N5.2CHF3O3S.Mn/c1-4-12-24-20(8-1)16-27(17-21-9-2-5-13-25-21)19-23-11-7-15-28(23)18-22-10-3-6-14-26-22;2*2-1(3,4)8(5,6)7;/h1-6,8-10,12-14,23H,7,11,15-19H2;2*(H,5,6,7);/q;;;+2/p-2/t23-;;;/m0.../s1
InChIKeyLZKPLKCULNKCEU-AQUVTFJZSA-L
XLogP3.64
TPSA159.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxidanide;oxygen(2-);trifluoromethanesulfonate
CID 53313446
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxidanide;oxygen-18(2-);trifluoromethanesulfonate
CID 53313449
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen(2-);trifluoromethanesulfonate;hydroxide
CID 53313458
[Fe(OTf)2(Me2Pytacn)]
CID 53313461
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;iron(5+);oxygen-18(2-);trifluoromethanesulfonate;hydroxide
CID 53313464
CID 53313465
CID 53313465
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;manganese(2+);bis(trifluoromethanesulfonate)
CID 53350273
1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53350274
iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
CID 53350275
Acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
CID 53350277
Cobalt(2+);1,4-dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;bis(trifluoromethanesulfonate)
CID 53350278
1,4-Dimethyl-7-(pyridin-2-ylmethyl)-1,4,7-triazonane;nickel(2+);bis(trifluoromethanesulfonate)
CID 53350279

Frequently Asked Questions

What is the IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate) (CID 139168628) is N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc(CN(Cc2ccccn2)C[C@@H]2CCCN2Cc2ccccn2)nc1.
What is the InChIKey of N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)?
The InChIKey is LZKPLKCULNKCEU-AQUVTFJZSA-L. The full InChI is InChI=1S/C23H27N5.2CHF3O3S.Mn/c1-4-12-24-20(8-1)16-27(17-21-9-2-5-13-25-21)19-23-11-7-15-28(23)18-22-10-3-6-14-26-22;2*2-1(3,4)8(5,6)7;/h1-6,8-10,12-14,23H,7,11,15-19H2;2*(H,5,6,7);/q;;;+2/p-2/t23-;;;/m0.../s1.
What are the key properties of N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)?
N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate) has a molecular weight of 726.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139168628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).