iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)

C20H18F6FeN4O6S2 — CID 53314868

IUPACiron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C18H18N4.2CHF3O3S.Fe/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*2-1(3,4)8(5,6)7;/h1-12H,13-15H2;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyOMUQOZOEKSILFV-UHFFFAOYSA-L
MW644.35 g/mol
LogP3.17
Rot. Bonds6

About iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)

iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) (PubChem CID 53314868) has the molecular formula C20H18F6FeN4O6S2 and a molecular weight of 644.35 g/mol. Its IUPAC name is iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameiron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
PubChem CID53314868
Molecular FormulaC20H18F6FeN4O6S2
Molecular Weight644.35 g/mol
Exact Mass643.99
IUPAC Nameiron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C18H18N4.2CHF3O3S.Fe/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*2-1(3,4)8(5,6)7;/h1-12H,13-15H2;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyOMUQOZOEKSILFV-UHFFFAOYSA-L
XLogP3.17
TPSA156.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)?
The IUPAC name of iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) (CID 53314868) is iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate).
What is the SMILES notation for iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)?
The canonical SMILES for iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)?
The InChIKey is OMUQOZOEKSILFV-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18N4.2CHF3O3S.Fe/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;2*2-1(3,4)8(5,6)7;/h1-12H,13-15H2;2*(H,5,6,7);/q;;;+2/p-2.
What are the key properties of iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)?
iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) has a molecular weight of 644.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 53314868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).