zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)

C23H24F6N4O7S2Zn — CID 53393123

IUPACzinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
SMILESCC(C)OC(c1ccccn1)N(Cc1ccccn1)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2]
InChIInChI=1S/C21H24N4O.2CHF3O3S.Zn/c1-17(2)26-21(20-11-5-8-14-24-20)25(15-18-9-3-6-12-22-18)16-19-10-4-7-13-23-19;2*2-1(3,4)8(5,6)7;/h3-14,17,21H,15-16H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyAEGFVGRYVOLDHY-UHFFFAOYSA-L
MW711.98 g/mol
LogP4.10
Rot. Bonds8

About zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)

zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) (PubChem CID 53393123) has the molecular formula C23H24F6N4O7S2Zn and a molecular weight of 711.98 g/mol. Its IUPAC name is zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namezinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
PubChem CID53393123
Molecular FormulaC23H24F6N4O7S2Zn
Molecular Weight711.98 g/mol
Exact Mass710.03
IUPAC Namezinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
SMILESCC(C)OC(c1ccccn1)N(Cc1ccccn1)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2]
InChIInChI=1S/C21H24N4O.2CHF3O3S.Zn/c1-17(2)26-21(20-11-5-8-14-24-20)25(15-18-9-3-6-12-22-18)16-19-10-4-7-13-23-19;2*2-1(3,4)8(5,6)7;/h3-14,17,21H,15-16H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2
InChIKeyAEGFVGRYVOLDHY-UHFFFAOYSA-L
XLogP4.10
TPSA165.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.98
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

dicopper;(2R)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;(2S)-1-[bis(pyridin-2-ylmethyl)amino]propane-2-sulfinate;bis(trifluoromethanesulfonate)
CID 139140427
zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139090116
N,N'-bis[(1S)-1-pyridin-2-ylethyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 101339503
2-methyl-3-[propan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328653
2-bromo-2-methyl-N-propan-2-yl-N-(pyridin-2-ylmethyl)propanamide
CID 114328230
N-propan-2-yl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 61036038
N-ethyl-1-ethylsulfonyl-N-(pyridin-2-ylmethyl)propan-2-amine
CID 71931375
(2R)-2-amino-3,3-dimethyl-N-propan-2-yl-N-(pyridin-2-ylmethyl)butanamide
CID 103929297
2-[bis(pyridin-2-ylmethyl)amino]propanoic acid;manganese(2+);hydrochloride
CID 25264863
(2S)-2-[bis(pyridin-2-ylmethyl)amino]-N,N-bis(pyridin-2-ylmethyl)propanamide
CID 102088447
N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate
CID 139156242
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433

Frequently Asked Questions

What is the IUPAC name of zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)?
The IUPAC name of zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) (CID 53393123) is zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate).
What is the SMILES notation for zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)?
The canonical SMILES for zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) is CC(C)OC(c1ccccn1)N(Cc1ccccn1)Cc1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].
What is the InChIKey of zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)?
The InChIKey is AEGFVGRYVOLDHY-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H24N4O.2CHF3O3S.Zn/c1-17(2)26-21(20-11-5-8-14-24-20)25(15-18-9-3-6-12-22-18)16-19-10-4-7-13-23-19;2*2-1(3,4)8(5,6)7;/h3-14,17,21H,15-16H2,1-2H3;2*(H,5,6,7);/q;;;+2/p-2.
What are the key properties of zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)?
zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) has a molecular weight of 711.98 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 53393123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).