manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)

C34H36F6MnN4O6S2 — CID 139038376

IUPACmanganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
SMILESCN([C@H](c1ccccc1)c1ccccn1)[C@@H]1CCCC[C@H]1N(C)[C@H](c1ccccc1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
InChIInChI=1S/C32H36N4.2CHF3O3S.Mn/c1-35(31(25-15-5-3-6-16-25)27-19-11-13-23-33-27)29-21-9-10-22-30(29)36(2)32(26-17-7-4-8-18-26)28-20-12-14-24-34-28;2*2-1(3,4)8(5,6)7;/h3-8,11-20,23-24,29-32H,9-10,21-22H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2/t29-,30-,31-,32-;;;/m1.../s1
InChIKeyDLXZSCHQYKVLLE-PMSZTVBCSA-L
MW829.74 g/mol
LogP6.63
Rot. Bonds8

About manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)

manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) (PubChem CID 139038376) has the molecular formula C34H36F6MnN4O6S2 and a molecular weight of 829.74 g/mol. Its IUPAC name is manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namemanganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
PubChem CID139038376
Molecular FormulaC34H36F6MnN4O6S2
Molecular Weight829.74 g/mol
Exact Mass829.14
IUPAC Namemanganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
SMILESCN([C@H](c1ccccc1)c1ccccn1)[C@@H]1CCCC[C@H]1N(C)[C@H](c1ccccc1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
InChIInChI=1S/C32H36N4.2CHF3O3S.Mn/c1-35(31(25-15-5-3-6-16-25)27-19-11-13-23-33-27)29-21-9-10-22-30(29)36(2)32(26-17-7-4-8-18-26)28-20-12-14-24-34-28;2*2-1(3,4)8(5,6)7;/h3-8,11-20,23-24,29-32H,9-10,21-22H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2/t29-,30-,31-,32-;;;/m1.../s1
InChIKeyDLXZSCHQYKVLLE-PMSZTVBCSA-L
XLogP6.63
TPSA146.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.74
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-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
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53350281
(R,R)-Mn(CF3-PDP)(MeCN)2(SbF6)2
CID 135121907
manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139038377
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139090116
manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139119574
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;manganese(2+);bis(trifluoromethanesulfonate)
CID 139119575
(2S,2'S)-1,1'-bis((3-phenylpyridin-2-yl)methyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate)
CID 139147212
(2S,2'S)-1,1'-bis(isoquinolin-3-ylmethyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate)
CID 139147214
manganese(2+);trans-(1S,2S)-1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139152147

Frequently Asked Questions

What is the IUPAC name of manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?
The IUPAC name of manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) (CID 139038376) is manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate).
What is the SMILES notation for manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?
The canonical SMILES for manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) is CN([C@H](c1ccccc1)c1ccccn1)[C@@H]1CCCC[C@H]1N(C)[C@H](c1ccccc1)c1ccccn1.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+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?
The InChIKey is DLXZSCHQYKVLLE-PMSZTVBCSA-L. The full InChI is InChI=1S/C32H36N4.2CHF3O3S.Mn/c1-35(31(25-15-5-3-6-16-25)27-19-11-13-23-33-27)29-21-9-10-22-30(29)36(2)32(26-17-7-4-8-18-26)28-20-12-14-24-34-28;2*2-1(3,4)8(5,6)7;/h3-8,11-20,23-24,29-32H,9-10,21-22H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2/t29-,30-,31-,32-;;;/m1.../s1.
What are the key properties of manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)?
manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) has a molecular weight of 829.74 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139038376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).