1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide

C21H16BrNO4 — CID 71617639

IUPAC1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide
SMILESCc1cc[n+](Cc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1.[Br-]
InChIInChI=1S/C21H15NO4.BrH/c1-12-5-7-22(8-6-12)11-13-9-15-19(17(24)10-13)21(26)18-14(20(15)25)3-2-4-16(18)23;/h2-10H,11H2,1H3,(H-,23,24,26);1H
InChIKeyUOIOWSJKPQHUIU-UHFFFAOYSA-N
MW426.27 g/mol
LogP-0.48
Rot. Bonds2

About 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide

1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide (PubChem CID 71617639) has the molecular formula C21H16BrNO4 and a molecular weight of 426.27 g/mol. Its IUPAC name is 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide.

Molecular Properties

Compound Name1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide
PubChem CID71617639
Molecular FormulaC21H16BrNO4
Molecular Weight426.27 g/mol
Exact Mass425.03
IUPAC Name1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide
SMILESCc1cc[n+](Cc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1.[Br-]
InChIInChI=1S/C21H15NO4.BrH/c1-12-5-7-22(8-6-12)11-13-9-15-19(17(24)10-13)21(26)18-14(20(15)25)3-2-4-16(18)23;/h2-10H,11H2,1H3,(H-,23,24,26);1H
InChIKeyUOIOWSJKPQHUIU-UHFFFAOYSA-N
XLogP-0.48
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-naphthalen-1-one
CID 15072948
4-[(3-Hydroxy-4-pyridin-3-yl-benzylamino)-methylene]-6-iodo-4H-isoquinoline-1,3-dione
CID 135875619
(2E)-5-hydroxy-2-(pyridin-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 168279809
5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydronaphthalen-1(2H)-one
CID 10400011
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 12921022
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 21239772
AChE Inhibitor C3
CID 71525091
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 132544693
(E)-1-(3-hydroxyphenyl)-3-(4-pyridin-4-ylphenyl)prop-2-en-1-one
CID 155518810
(E)-1-(3-hydroxyphenyl)-3-(4-pyridin-3-ylphenyl)prop-2-en-1-one
CID 155530544
8-Hydroxy-3,4-dihydrobenzo[j]phenanthridine-1,7,12(2H)-trione
CID 44587979
7-Hydroxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-naphthalen-1-one
CID 15072950

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide?
The IUPAC name of 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide (CID 71617639) is 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide.
What is the SMILES notation for 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide?
The canonical SMILES for 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide is Cc1cc[n+](Cc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1.[Br-].
What is the InChIKey of 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide?
The InChIKey is UOIOWSJKPQHUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4.BrH/c1-12-5-7-22(8-6-12)11-13-9-15-19(17(24)10-13)21(26)18-14(20(15)25)3-2-4-16(18)23;/h2-10H,11H2,1H3,(H-,23,24,26);1H.
What are the key properties of 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide?
1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide has a molecular weight of 426.27 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-[(4-methylpyridin-1-ium-1-yl)methyl]anthracene-9,10-dione bromide is sourced from PubChem (CID 71617639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).