1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate)

C21H26F6MnN4O6S2 — CID 139156162

IUPAC1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate)
SMILESCc1ccnc(CN2CCCN(Cc3cc(C)ccn3)CC2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
InChIInChI=1S/C19H26N4.2CHF3O3S.Mn/c1-16-4-6-20-18(12-16)14-22-8-3-9-23(11-10-22)15-19-13-17(2)5-7-21-19;2*2-1(3,4)8(5,6)7;/h4-7,12-13H,3,8-11,14-15H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyZDPGAJIAQBPXHX-UHFFFAOYSA-L
MW663.52 g/mol
LogP2.90
Rot. Bonds4

About 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate)

1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate) (PubChem CID 139156162) has the molecular formula C21H26F6MnN4O6S2 and a molecular weight of 663.52 g/mol. Its IUPAC name is 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate)
PubChem CID139156162
Molecular FormulaC21H26F6MnN4O6S2
Molecular Weight663.52 g/mol
Exact Mass663.06
IUPAC Name1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate)
SMILESCc1ccnc(CN2CCCN(Cc3cc(C)ccn3)CC2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
InChIInChI=1S/C19H26N4.2CHF3O3S.Mn/c1-16-4-6-20-18(12-16)14-22-8-3-9-23(11-10-22)15-19-13-17(2)5-7-21-19;2*2-1(3,4)8(5,6)7;/h4-7,12-13H,3,8-11,14-15H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyZDPGAJIAQBPXHX-UHFFFAOYSA-L
XLogP2.90
TPSA146.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.52
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate) (CID 139156162) is 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate) is Cc1ccnc(CN2CCCN(Cc3cc(C)ccn3)CC2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].
What is the InChIKey of 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate)?
The InChIKey is ZDPGAJIAQBPXHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H26N4.2CHF3O3S.Mn/c1-16-4-6-20-18(12-16)14-22-8-3-9-23(11-10-22)15-19-13-17(2)5-7-21-19;2*2-1(3,4)8(5,6)7;/h4-7,12-13H,3,8-11,14-15H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2.
What are the key properties of 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate)?
1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate) has a molecular weight of 663.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-methyl-2-pyridinyl)methyl]-1,4-diazepane;manganese(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139156162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).