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

C31H23F3NO7+ — CID 175336382

IUPAC3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCCc1cc[n+](Cc2ccc(OC(F)(F)F)cc2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C31H22F3NO7/c32-31(33,34)42-21-8-6-19(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
InChIKeyRXOGCIYGPSLEHP-UHFFFAOYSA-O
MW578.52 g/mol
LogP4.90
Rot. Bonds8

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

3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 175336382) has the molecular formula C31H23F3NO7+ and a molecular weight of 578.52 g/mol. Its IUPAC name is 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID175336382
Molecular FormulaC31H23F3NO7+
Molecular Weight578.52 g/mol
Exact Mass578.14
IUPAC Name3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESO=C(OCCCc1cc[n+](Cc2ccc(OC(F)(F)F)cc2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C31H22F3NO7/c32-31(33,34)42-21-8-6-19(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
InChIKeyRXOGCIYGPSLEHP-UHFFFAOYSA-O
XLogP4.90
TPSA114.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.52
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (CID 175336382) is 3-[1-[[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is O=C(OCCCc1cc[n+](Cc2ccc(OC(F)(F)F)cc2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is RXOGCIYGPSLEHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H22F3NO7/c32-31(33,34)42-21-8-6-19(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-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 578.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-1-ium-4-yl]propyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 175336382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).