N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate

C20H26F3N4O2Re- — CID 160678360

IUPACN',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate
SMILESNCCCCCCN(Cc1ccccn1)Cc1ccccn1.O=C([O-])C(F)(F)F.[Re]
InChIInChI=1S/C18H26N4.C2HF3O2.Re/c19-11-5-1-2-8-14-22(15-17-9-3-6-12-20-17)16-18-10-4-7-13-21-18;3-2(4,5)1(6)7;/h3-4,6-7,9-10,12-13H,1-2,5,8,11,14-16,19H2;(H,6,7);/p-1
InChIKeyAXNJEIWOXIIBTD-UHFFFAOYSA-M
MW597.66 g/mol
LogP2.29
Rot. Bonds10

About N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate

N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate (PubChem CID 160678360) has the molecular formula C20H26F3N4O2Re- and a molecular weight of 597.66 g/mol. Its IUPAC name is N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate
PubChem CID160678360
Molecular FormulaC20H26F3N4O2Re-
Molecular Weight597.66 g/mol
Exact Mass598.16
IUPAC NameN',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate
SMILESNCCCCCCN(Cc1ccccn1)Cc1ccccn1.O=C([O-])C(F)(F)F.[Re]
InChIInChI=1S/C18H26N4.C2HF3O2.Re/c19-11-5-1-2-8-14-22(15-17-9-3-6-12-20-17)16-18-10-4-7-13-21-18;3-2(4,5)1(6)7;/h3-4,6-7,9-10,12-13H,1-2,5,8,11,14-16,19H2;(H,6,7);/p-1
InChIKeyAXNJEIWOXIIBTD-UHFFFAOYSA-M
XLogP2.29
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
N'-[2-[2-aminoethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 141183733
N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine
CID 142954194
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
CID 177302508
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
2-amino-4-[bis(pyridin-2-ylmethyl)amino]butanoic acid
CID 170716889
2-N-(2-aminoethyl)-4-N,6-N-bis[3-[bis(pyridin-2-ylmethyl)amino]propyl]-1,3,5-triazine-2,4,6-triamine
CID 102530865
2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate;ethyl 2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetate
CID 160612270
2-amino-6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexanoic acid
CID 59550352

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate?
The IUPAC name of N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate (CID 160678360) is N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate.
What is the SMILES notation for N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate?
The canonical SMILES for N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate is NCCCCCCN(Cc1ccccn1)Cc1ccccn1.O=C([O-])C(F)(F)F.[Re].
What is the InChIKey of N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate?
The InChIKey is AXNJEIWOXIIBTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26N4.C2HF3O2.Re/c19-11-5-1-2-8-14-22(15-17-9-3-6-12-20-17)16-18-10-4-7-13-21-18;3-2(4,5)1(6)7;/h3-4,6-7,9-10,12-13H,1-2,5,8,11,14-16,19H2;(H,6,7);/p-1.
What are the key properties of N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate?
N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate has a molecular weight of 597.66 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate is sourced from PubChem (CID 160678360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).