3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

C31H23F3NO6+ — CID 175336386

IUPAC3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCCc1cc[n+](Cc2ccc(C(F)(F)F)cc2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C31H22F3NO6/c32-31(33,34)21-8-6-19(7-9-21)17-35-12-10-18(11-13-35)3-2-14-41-30(40)20-15-23-27(25(37)16-20)29(39)26-22(28(23)38)4-1-5-24(26)36/h1,4-13,15-16H,2-3,14,17H2,(H-,36,37,39)/p+1
InChIKeyOCFRNVZKQUEHGJ-UHFFFAOYSA-O
MW562.52 g/mol
LogP5.02
Rot. Bonds7

About 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 175336386) has the molecular formula C31H23F3NO6+ and a molecular weight of 562.52 g/mol. Its IUPAC name is 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID175336386
Molecular FormulaC31H23F3NO6+
Molecular Weight562.52 g/mol
Exact Mass562.15
IUPAC Name3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCCc1cc[n+](Cc2ccc(C(F)(F)F)cc2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C31H22F3NO6/c32-31(33,34)21-8-6-19(7-9-21)17-35-12-10-18(11-13-35)3-2-14-41-30(40)20-15-23-27(25(37)16-20)29(39)26-22(28(23)38)4-1-5-24(26)36/h1,4-13,15-16H,2-3,14,17H2,(H-,36,37,39)/p+1
InChIKeyOCFRNVZKQUEHGJ-UHFFFAOYSA-O
XLogP5.02
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 175336382
2-(2-hydroxyethoxy)ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 70686583
1-[3-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]propyl]-4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 175545151
2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 70694944
1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide
CID 71617639
4,5-dihydroxy-9,10-dioxoanthracene-2-carboxamide
CID 54404292
magnesium 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 42646237
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
CID 101041528
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
(2S)-2-amino-3-methylbutanoic acid;4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid
CID 89497215
1,3,5-trihydroxyanthracene-9,10-dione
CID 11265324
methyl 4-hydroxy-9,10-dioxoanthracene-2-carboxylate
CID 10902055

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (CID 175336386) is 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is O=C(OCCCc1cc[n+](Cc2ccc(C(F)(F)F)cc2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is OCFRNVZKQUEHGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H22F3NO6/c32-31(33,34)21-8-6-19(7-9-21)17-35-12-10-18(11-13-35)3-2-14-41-30(40)20-15-23-27(25(37)16-20)29(39)26-22(28(23)38)4-1-5-24(26)36/h1,4-13,15-16H,2-3,14,17H2,(H-,36,37,39)/p+1.
What are the key properties of 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 562.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 175336386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).