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

C32H33F6FeN7O12S2 — CID 139138047

IUPACiron(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.[Fe+2]
InChIInChI=1S/C30H33N7O6.2CHF3O3S.Fe/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+;;;
InChIKeyPXIVDAVZZDVLSX-QJABCLQUSA-L
MW941.62 g/mol
LogP2.29
Rot. Bonds15

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

iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate) (PubChem CID 139138047) has the molecular formula C32H33F6FeN7O12S2 and a molecular weight of 941.62 g/mol. Its IUPAC name is iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameiron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)
PubChem CID139138047
Molecular FormulaC32H33F6FeN7O12S2
Molecular Weight941.62 g/mol
Exact Mass941.09
IUPAC Nameiron(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.[Fe+2]
InChIInChI=1S/C30H33N7O6.2CHF3O3S.Fe/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+;;;
InChIKeyPXIVDAVZZDVLSX-QJABCLQUSA-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 ≤ 500941.62
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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

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Related Compounds

zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate
CID 139082677
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylate
CID 11129341
methyl 6-(trideuteriomethyl)pyridine-3-carboxylate
CID 59327576
[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-2-pyridinyl]-trimethylazanium;trifluoromethanesulfonate
CID 135367222
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
methyl 6-(5-amino-2-pyridinyl)pyridine-3-carboxylate
CID 10633160
methyl 6-(methoxymethoxy)pyridine-3-carboxylate
CID 50896445
methyl 6-(prop-2-enylcarbamoyl)pyridine-3-carboxylate
CID 31824869
methyl 6-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxylate
CID 162444918
methyl 6-methylsulfanylpyridine-3-carboxylate
CID 901959

Frequently Asked Questions

What is the IUPAC name of iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)?
The IUPAC name of iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate) (CID 139138047) is iron(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 iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)?
The canonical SMILES for iron(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.[Fe+2].
What is the InChIKey of iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)?
The InChIKey is PXIVDAVZZDVLSX-QJABCLQUSA-L. The full InChI is InChI=1S/C30H33N7O6.2CHF3O3S.Fe/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 iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate)?
iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate) has a molecular weight of 941.62 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 iron(2+);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139138047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).