N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate

C17H17F3N4O4S — CID 139156242

IUPACN-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate
SMILESO.O=S(=O)([O-])C(F)(F)F.c1ccc(CN(c2ccccn2)c2cccc[nH+]2)nc1
InChIInChI=1S/C16H14N4.CHF3O3S.H2O/c1-4-10-17-14(7-1)13-20(15-8-2-5-11-18-15)16-9-3-6-12-19-16;2-1(3,4)8(5,6)7;/h1-12H,13H2;(H,5,6,7);1H2
InChIKeyYIOOJCOUAYCDEZ-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.86
Rot. Bonds4

About N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate

N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate (PubChem CID 139156242) has the molecular formula C17H17F3N4O4S and a molecular weight of 430.41 g/mol. Its IUPAC name is N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate.

Molecular Properties

Compound NameN-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate
PubChem CID139156242
Molecular FormulaC17H17F3N4O4S
Molecular Weight430.41 g/mol
Exact Mass430.09
IUPAC NameN-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate
SMILESO.O=S(=O)([O-])C(F)(F)F.c1ccc(CN(c2ccccn2)c2cccc[nH+]2)nc1
InChIInChI=1S/C16H14N4.CHF3O3S.H2O/c1-4-10-17-14(7-1)13-20(15-8-2-5-11-18-15)16-9-3-6-12-19-16;2-1(3,4)8(5,6)7;/h1-12H,13H2;(H,5,6,7);1H2
InChIKeyYIOOJCOUAYCDEZ-UHFFFAOYSA-N
XLogP1.86
TPSA131.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(N-benzyl-N-pyridin-2-ylpyridin-2-amine);platinum(2+);bis(trifluoromethanesulfonate)
CID 139174362
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;1-propan-2-yloxy-1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;bis(trifluoromethanesulfonate)
CID 53393123
N-phenyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 141149663
copper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139200433
2-ethylpyridin-1-ium;trifluoromethanesulfonate
CID 19757466
copper;4-(pyridin-1-ium-2-ylmethyl)-N,N-bis(pyridin-2-ylmethyl)aniline;trinitrate
CID 139194979
N-[[4-[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine
CID 91581925
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
acetonitrile;bis(antimony(3+));hexakis(trifluoromethanesulfonate);bis(tripyridin-2-ylphosphane)
CID 139170850
ethane;N-(4-methylphenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 143251058
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513

Frequently Asked Questions

What is the IUPAC name of N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate?
The IUPAC name of N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate (CID 139156242) is N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate.
What is the SMILES notation for N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate?
The canonical SMILES for N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate is O.O=S(=O)([O-])C(F)(F)F.c1ccc(CN(c2ccccn2)c2cccc[nH+]2)nc1.
What is the InChIKey of N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate?
The InChIKey is YIOOJCOUAYCDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4.CHF3O3S.H2O/c1-4-10-17-14(7-1)13-20(15-8-2-5-11-18-15)16-9-3-6-12-19-16;2-1(3,4)8(5,6)7;/h1-12H,13H2;(H,5,6,7);1H2.
What are the key properties of N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate?
N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate has a molecular weight of 430.41 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-1-ium-2-yl-N-(pyridin-2-ylmethyl)pyridin-2-amine;trifluoromethanesulfonate;hydrate is sourced from PubChem (CID 139156242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).