4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide

C31H24BrF3N2O5 — CID 175336370

IUPAC4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide
SMILESO=C(NCCCc1cc[n+](Cc2ccc(C(F)(F)F)cc2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Br-]
InChIInChI=1S/C31H23F3N2O5.BrH/c32-31(33,34)21-8-6-19(7-9-21)17-36-13-10-18(11-14-36)3-2-12-35-30(41)20-15-23-27(25(38)16-20)29(40)26-22(28(23)39)4-1-5-24(26)37;/h1,4-11,13-16H,2-3,12,17H2,(H2-,35,37,38,40,41);1H
InChIKeyQROJTKWXZADRTI-UHFFFAOYSA-N
MW641.44 g/mol
LogP1.59
Rot. Bonds7

About 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide

4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide (PubChem CID 175336370) has the molecular formula C31H24BrF3N2O5 and a molecular weight of 641.44 g/mol. Its IUPAC name is 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide.

Molecular Properties

Compound Name4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide
PubChem CID175336370
Molecular FormulaC31H24BrF3N2O5
Molecular Weight641.44 g/mol
Exact Mass640.08
IUPAC Name4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide
SMILESO=C(NCCCc1cc[n+](Cc2ccc(C(F)(F)F)cc2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Br-]
InChIInChI=1S/C31H23F3N2O5.BrH/c32-31(33,34)21-8-6-19(7-9-21)17-36-13-10-18(11-14-36)3-2-12-35-30(41)20-15-23-27(25(38)16-20)29(40)26-22(28(23)39)4-1-5-24(26)37;/h1,4-11,13-16H,2-3,12,17H2,(H2-,35,37,38,40,41);1H
InChIKeyQROJTKWXZADRTI-UHFFFAOYSA-N
XLogP1.59
TPSA107.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.44
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

AChE Inhibitor C3
CID 71525091
4,5-dihydroxy-9,10-dioxo-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]anthracene-2-carboxamide
CID 102433391
4,5-dihydroxy-9,10-dioxo-N-[5-(trifluoromethyl)pyridin-2-yl]anthracene-2-carboxamide
CID 134135147
N-(2-aminoethyl)-3-(3,5-dimethylphenyl)-5-(5-hydroxynaphthalen-2-yl)pyridine-4-carboxamide
CID 171356370
4-hydroxy-N-[[4-(pyridin-3-ylcarbamoyl)phenyl]methyl]naphthalene-2-carboxamide
CID 121567306
1,8-Dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione
CID 71525092
(4aS,5aR,12aS)-7-(6-fluoro-3-pyridinyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804029
N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118928913
N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 118928916
3-(3-fluorophenyl)-N-[[5-(3-hydroxyphenyl)isoquinolin-8-yl]methyl]benzamide
CID 118928932
2,2,2-trifluoro-N-[(1R)-1-[3-hydroxy-4-(isoquinoline-5-carbonyl)phenyl]ethyl]acetamide
CID 129114002
2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide
CID 129114007

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide?
The IUPAC name of 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide (CID 175336370) is 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide.
What is the SMILES notation for 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide?
The canonical SMILES for 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide is O=C(NCCCc1cc[n+](Cc2ccc(C(F)(F)F)cc2)cc1)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Br-].
What is the InChIKey of 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide?
The InChIKey is QROJTKWXZADRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N2O5.BrH/c32-31(33,34)21-8-6-19(7-9-21)17-36-13-10-18(11-14-36)3-2-12-35-30(41)20-15-23-27(25(38)16-20)29(40)26-22(28(23)39)4-1-5-24(26)37;/h1,4-11,13-16H,2-3,12,17H2,(H2-,35,37,38,40,41);1H.
What are the key properties of 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide?
4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide has a molecular weight of 641.44 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide is sourced from PubChem (CID 175336370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).