1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride

C20H14ClNO4 — CID 71525091

IUPAC1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(C[n+]3ccccc3)cc21.[Cl-]
InChIInChI=1S/C20H13NO4.ClH/c22-15-6-4-5-13-17(15)20(25)18-14(19(13)24)9-12(10-16(18)23)11-21-7-2-1-3-8-21;/h1-10H,11H2,(H-,22,23,25);1H
InChIKeyAGBKPHKEUANBSI-UHFFFAOYSA-N
MW367.79 g/mol
LogP-0.79
Rot. Bonds2

About 1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride

1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride (PubChem CID 71525091) has the molecular formula C20H14ClNO4 and a molecular weight of 367.79 g/mol. Its IUPAC name is 1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride.

Molecular Properties

Compound Name1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride
PubChem CID71525091
Molecular FormulaC20H14ClNO4
Molecular Weight367.79 g/mol
Exact Mass367.06
IUPAC Name1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(C[n+]3ccccc3)cc21.[Cl-]
InChIInChI=1S/C20H13NO4.ClH/c22-15-6-4-5-13-17(15)20(25)18-14(19(13)24)9-12(10-16(18)23)11-21-7-2-1-3-8-21;/h1-10H,11H2,(H-,22,23,25);1H
InChIKeyAGBKPHKEUANBSI-UHFFFAOYSA-N
XLogP-0.79
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 5-0.79
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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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride?
The IUPAC name of 1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride (CID 71525091) is 1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride.
What is the SMILES notation for 1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride?
The canonical SMILES for 1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride is O=C1c2cccc(O)c2C(=O)c2c(O)cc(C[n+]3ccccc3)cc21.[Cl-].
What is the InChIKey of 1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride?
The InChIKey is AGBKPHKEUANBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4.ClH/c22-15-6-4-5-13-17(15)20(25)18-14(19(13)24)9-12(10-16(18)23)11-21-7-2-1-3-8-21;/h1-10H,11H2,(H-,22,23,25);1H.
What are the key properties of 1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride?
1,8-dihydroxy-3-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride has a molecular weight of 367.79 g/mol, XLogP of -0.79, 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-(pyridin-1-ium-1-ylmethyl)anthracene-9,10-dione chloride is sourced from PubChem (CID 71525091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).