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

C40H48F12Mn2N8O12S4 — CID 139040573

IUPACbis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate)
SMILESCN(Cc1ccccn1)C[C@@H]1CCCN1Cc1ccccn1.CN(Cc1ccccn1)C[C@@H]1CCCN1Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].[Mn+2]
InChIInChI=1S/2C18H24N4.4CHF3O3S.2Mn/c2*1-21(13-16-7-2-4-10-19-16)15-18-9-6-12-22(18)14-17-8-3-5-11-20-17;4*2-1(3,4)8(5,6)7;;/h2*2-5,7-8,10-11,18H,6,9,12-15H2,1H3;4*(H,5,6,7);;/q;;;;;;2*+2/p-4/t2*18-;;;;;;/m00....../s1
InChIKeySFMOJPAGHVZMIB-XPHHUECPSA-J
MW1298.99 g/mol
LogP5.35
Rot. Bonds12

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

bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate) (PubChem CID 139040573) has the molecular formula C40H48F12Mn2N8O12S4 and a molecular weight of 1298.99 g/mol. Its IUPAC name is bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate)
PubChem CID139040573
Molecular FormulaC40H48F12Mn2N8O12S4
Molecular Weight1298.99 g/mol
Exact Mass1298.08
IUPAC Namebis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate)
SMILESCN(Cc1ccccn1)C[C@@H]1CCCN1Cc1ccccn1.CN(Cc1ccccn1)C[C@@H]1CCCN1Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].[Mn+2]
InChIInChI=1S/2C18H24N4.4CHF3O3S.2Mn/c2*1-21(13-16-7-2-4-10-19-16)15-18-9-6-12-22(18)14-17-8-3-5-11-20-17;4*2-1(3,4)8(5,6)7;;/h2*2-5,7-8,10-11,18H,6,9,12-15H2,1H3;4*(H,5,6,7);;/q;;;;;;2*+2/p-4/t2*18-;;;;;;/m00....../s1
InChIKeySFMOJPAGHVZMIB-XPHHUECPSA-J
XLogP5.35
TPSA293.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.99
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate) (CID 139040573) is bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate) is CN(Cc1ccccn1)C[C@@H]1CCCN1Cc1ccccn1.CN(Cc1ccccn1)C[C@@H]1CCCN1Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].[Mn+2].
What is the InChIKey of bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate)?
The InChIKey is SFMOJPAGHVZMIB-XPHHUECPSA-J. The full InChI is InChI=1S/2C18H24N4.4CHF3O3S.2Mn/c2*1-21(13-16-7-2-4-10-19-16)15-18-9-6-12-22(18)14-17-8-3-5-11-20-17;4*2-1(3,4)8(5,6)7;;/h2*2-5,7-8,10-11,18H,6,9,12-15H2,1H3;4*(H,5,6,7);;/q;;;;;;2*+2/p-4/t2*18-;;;;;;/m00....../s1.
What are the key properties of bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate)?
bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1298.99 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(manganese(2+));bis(N-methyl-N-(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139040573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).