manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)

C32H33F6MnN7O12S2 — CID 139138046

IUPACmanganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
SMILESCOC(=O)c1ccc(/C=N\CCN(CC/N=C\c2ccc(C(=O)OC)cn2)CC/N=C\c2ccc(C(=O)OC)cn2)nc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
InChIInChI=1S/C30H33N7O6.2CHF3O3S.Mn/c1-41-28(38)22-4-7-25(34-16-22)19-31-10-13-37(14-11-32-20-26-8-5-23(17-35-26)29(39)42-2)15-12-33-21-27-9-6-24(18-36-27)30(40)43-3;2*2-1(3,4)8(5,6)7;/h4-9,16-21H,10-15H2,1-3H3;2*(H,5,6,7);/q;;;+2/p-2/b31-19-,32-20-,33-21-;;;
InChIKeyHGLYDFTUPBVOKH-JPEPTIMDSA-L
MW940.71 g/mol
LogP2.29
Rot. Bonds15

About manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)

manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate) (PubChem CID 139138046) has the molecular formula C32H33F6MnN7O12S2 and a molecular weight of 940.71 g/mol. Its IUPAC name is manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namemanganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
PubChem CID139138046
Molecular FormulaC32H33F6MnN7O12S2
Molecular Weight940.71 g/mol
Exact Mass940.09
IUPAC Namemanganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
SMILESCOC(=O)c1ccc(/C=N\CCN(CC/N=C\c2ccc(C(=O)OC)cn2)CC/N=C\c2ccc(C(=O)OC)cn2)nc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2]
InChIInChI=1S/C30H33N7O6.2CHF3O3S.Mn/c1-41-28(38)22-4-7-25(34-16-22)19-31-10-13-37(14-11-32-20-26-8-5-23(17-35-26)29(39)42-2)15-12-33-21-27-9-6-24(18-36-27)30(40)43-3;2*2-1(3,4)8(5,6)7;/h4-9,16-21H,10-15H2,1-3H3;2*(H,5,6,7);/q;;;+2/p-2/b31-19-,32-20-,33-21-;;;
InChIKeyHGLYDFTUPBVOKH-JPEPTIMDSA-L
XLogP2.29
TPSA272.29 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.71
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)?
The IUPAC name of manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate) (CID 139138046) is manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate).
What is the SMILES notation for manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)?
The canonical SMILES for manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate) is COC(=O)c1ccc(/C=N\CCN(CC/N=C\c2ccc(C(=O)OC)cn2)CC/N=C\c2ccc(C(=O)OC)cn2)nc1.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+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)?
The InChIKey is HGLYDFTUPBVOKH-JPEPTIMDSA-L. The full InChI is InChI=1S/C30H33N7O6.2CHF3O3S.Mn/c1-41-28(38)22-4-7-25(34-16-22)19-31-10-13-37(14-11-32-20-26-8-5-23(17-35-26)29(39)42-2)15-12-33-21-27-9-6-24(18-36-27)30(40)43-3;2*2-1(3,4)8(5,6)7;/h4-9,16-21H,10-15H2,1-3H3;2*(H,5,6,7);/q;;;+2/p-2/b31-19-,32-20-,33-21-;;;.
What are the key properties of manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)?
manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate) has a molecular weight of 940.71 g/mol, XLogP of 2.29, 15 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139138046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).