2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid

C34H36F3N2O2+ — CID 159257086

IUPAC2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid
SMILESCc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCCCC4)C=C3C(C)(C)c3cc(N4CCCCC4)ccc32)c1F
InChIInChI=1S/C34H35F3N2O2/c1-20-30(35)28(29(33(40)41)32(37)31(20)36)27-23-12-10-21(38-14-6-4-7-15-38)18-25(23)34(2,3)26-19-22(11-13-24(26)27)39-16-8-5-9-17-39/h10-13,18-19H,4-9,14-17H2,1-3H3/p+1
InChIKeyFJZNTYJLTHQBDA-UHFFFAOYSA-O
MW561.67 g/mol
LogP7.33
Rot. Bonds3

About 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid

2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid (PubChem CID 159257086) has the molecular formula C34H36F3N2O2+ and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid
PubChem CID159257086
Molecular FormulaC34H36F3N2O2+
Molecular Weight561.67 g/mol
Exact Mass561.27
IUPAC Name2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid
SMILESCc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCCCC4)C=C3C(C)(C)c3cc(N4CCCCC4)ccc32)c1F
InChIInChI=1S/C34H35F3N2O2/c1-20-30(35)28(29(33(40)41)32(37)31(20)36)27-23-12-10-21(38-14-6-4-7-15-38)18-25(23)34(2,3)26-19-22(11-13-24(26)27)39-16-8-5-9-17-39/h10-13,18-19H,4-9,14-17H2,1-3H3/p+1
InChIKeyFJZNTYJLTHQBDA-UHFFFAOYSA-O
XLogP7.33
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)-10,10-dimethylanthracen-9-yl]-3,4,5,6-tetrafluorobenzoate
CID 162450250
2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid
CID 162159530
2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
CID 162450264
1-[7-(azetidin-1-ium-1-ylidene)-10-[2-(1-hydroperoxyethyl)phenyl]-9,9-dimethylanthracen-2-yl]azetidine
CID 134238054
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-isocyanobenzoic acid
CID 157493029
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-methoxycarbonylbenzoic acid
CID 162450135
2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]terephthalic acid
CID 153290031
2-[3-(azetidin-1-ium-1-ylidene)-6-cyclobutyl-10,10-dimethylanthracen-9-yl]benzoic acid
CID 134235511
4-azido-2,3,5-trifluoro-6-(5-hydroxy-5-oxo-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylacridophosphin-10-yl)benzoate
CID 177267656
2-[3-(azepan-1-ium-1-ylidene)-7-(azepan-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-azido-3,5,6-trifluorobenzoate
CID 177267670
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)-10,10-dimethylanthracen-9-yl]-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoate
CID 140772633
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid
CID 161262229

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid?
The IUPAC name of 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid (CID 159257086) is 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid.
What is the SMILES notation for 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid?
The canonical SMILES for 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid is Cc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCCCC4)C=C3C(C)(C)c3cc(N4CCCCC4)ccc32)c1F.
What is the InChIKey of 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid?
The InChIKey is FJZNTYJLTHQBDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35F3N2O2/c1-20-30(35)28(29(33(40)41)32(37)31(20)36)27-23-12-10-21(38-14-6-4-7-15-38)18-25(23)34(2,3)26-19-22(11-13-24(26)27)39-16-8-5-9-17-39/h10-13,18-19H,4-9,14-17H2,1-3H3/p+1.
What are the key properties of 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid?
2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid has a molecular weight of 561.67 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylanthracen-9-yl)-3,5,6-trifluoro-4-methylbenzoic acid is sourced from PubChem (CID 159257086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).