dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol

C36H62F12N6O16S4Tb2+2 — CID 5252116

IUPACdioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.OC(C1=CC=CC[N-]1)(C1CCCC[N-]1)C1CCCC[N-]1.OC(C1CCCC[N-]1)(C1CCCC[N-]1)C1CCCC[N-]1.[OH3+].[OH3+].[Tb+3].[Tb+3]
InChIInChI=1S/C16H28N3O.C16H24N3O.4CHF3O3S.2H2O.2Tb/c2*20-16(13-7-1-4-10-17-13,14-8-2-5-11-18-14)15-9-3-6-12-19-15;4*2-1(3,4)8(5,6)7;;;;/h13-15,20H,1-12H2;1,4,7,14-15,20H,2-3,5-6,8-12H2;4*(H,5,6,7);2*1H2;;/q2*-3;;;;;;;2*+3/p+2
InChIKeyOHXXADMMEKLHPW-UHFFFAOYSA-P
MW1509.01 g/mol
LogP6.63
Rot. Bonds6

About dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol

dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol (PubChem CID 5252116) has the molecular formula C36H62F12N6O16S4Tb2+2 and a molecular weight of 1509.01 g/mol. Its IUPAC name is dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol.

Molecular Properties

Compound Namedioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol
PubChem CID5252116
Molecular FormulaC36H62F12N6O16S4Tb2+2
Molecular Weight1509.01 g/mol
Exact Mass1508.14
IUPAC Namedioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.OC(C1=CC=CC[N-]1)(C1CCCC[N-]1)C1CCCC[N-]1.OC(C1CCCC[N-]1)(C1CCCC[N-]1)C1CCCC[N-]1.[OH3+].[OH3+].[Tb+3].[Tb+3]
InChIInChI=1S/C16H28N3O.C16H24N3O.4CHF3O3S.2H2O.2Tb/c2*20-16(13-7-1-4-10-17-13,14-8-2-5-11-18-14)15-9-3-6-12-19-15;4*2-1(3,4)8(5,6)7;;;;/h13-15,20H,1-12H2;1,4,7,14-15,20H,2-3,5-6,8-12H2;4*(H,5,6,7);2*1H2;;/q2*-3;;;;;;;2*+3/p+2
InChIKeyOHXXADMMEKLHPW-UHFFFAOYSA-P
XLogP6.63
TPSA408.54 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.01
LogP ≤ 56.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol with MolForge

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Related Compounds

3,6-dihydro-2H-pyridin-1-id-2-yl-di(piperidin-1-id-2-yl)methanol;methylmercury(1+)
CID 5254858
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CID 159925918
copper;bis(2-piperidin-1-id-2-ylpiperidin-1-ide);sulfuric acid
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chloronickel;tetrakis(3,3-dimethylbutan-1-ol);tris(piperidin-1-id-2-ylmethanol);2H-pyridin-1-id-6-ylmethanol
CID 5242366
bis(dichloromanganese);N'-(3-hydroxyiminobutan-2-ylideneamino)piperidin-1-ide-2-carboximidamide;N'-(3-hydroxyiminobutan-2-ylideneamino)-2H-pyridin-1-ide-6-carboximidamide
CID 135439303
2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
CID 162622821
bis(4-cyclohexylphenyl)phosphane;trifluoromethanesulfonic acid
CID 171927734
carbanide;bis(cyclopentane);bis(trifluoromethanesulfonic acid);vanadium(2+)
CID 162298003
benzene;cycloocta-1,5-diene;trifluoromethanesulfonic acid
CID 160685071
dioxane;trifluoromethanesulfonic acid
CID 174876186
benzene;trifluoromethanesulfonic acid
CID 87157881
trifluoromethanesulfonic acid;zinc
CID 45051803

Frequently Asked Questions

What is the IUPAC name of dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol?
The IUPAC name of dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol (CID 5252116) is dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol.
What is the SMILES notation for dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol?
The canonical SMILES for dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol is O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.OC(C1=CC=CC[N-]1)(C1CCCC[N-]1)C1CCCC[N-]1.OC(C1CCCC[N-]1)(C1CCCC[N-]1)C1CCCC[N-]1.[OH3+].[OH3+].[Tb+3].[Tb+3].
What is the InChIKey of dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol?
The InChIKey is OHXXADMMEKLHPW-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H28N3O.C16H24N3O.4CHF3O3S.2H2O.2Tb/c2*20-16(13-7-1-4-10-17-13,14-8-2-5-11-18-14)15-9-3-6-12-19-15;4*2-1(3,4)8(5,6)7;;;;/h13-15,20H,1-12H2;1,4,7,14-15,20H,2-3,5-6,8-12H2;4*(H,5,6,7);2*1H2;;/q2*-3;;;;;;;2*+3/p+2.
What are the key properties of dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol?
dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol has a molecular weight of 1509.01 g/mol, XLogP of 6.63, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dioxidanium;di(piperidin-1-id-2-yl)-(2H-pyridin-1-id-6-yl)methanol;bis(terbium(3+));tetrakis(trifluoromethanesulfonic acid);tri(piperidin-1-id-2-yl)methanol is sourced from PubChem (CID 5252116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).