(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride

C18H18ClNO4 — CID 71525093

IUPAC(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride
SMILESC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Cl-]
InChIInChI=1S/C18H17NO4.ClH/c1-19(2,3)9-10-7-12-16(14(21)8-10)18(23)15-11(17(12)22)5-4-6-13(15)20;/h4-8H,9H2,1-3H3,(H-,20,21,23);1H
InChIKeyMTTDFIHSJCVZRW-UHFFFAOYSA-N
MW347.80 g/mol
LogP-0.92
Rot. Bonds2

About (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride

(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride (PubChem CID 71525093) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride.

Molecular Properties

Compound Name(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride
PubChem CID71525093
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride
SMILESC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Cl-]
InChIInChI=1S/C18H17NO4.ClH/c1-19(2,3)9-10-7-12-16(14(21)8-10)18(23)15-11(17(12)22)5-4-6-13(15)20;/h4-8H,9H2,1-3H3,(H-,20,21,23);1H
InChIKeyMTTDFIHSJCVZRW-UHFFFAOYSA-N
XLogP-0.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 5-0.92
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_2', 'substructure': 'N/A'}

Analyze (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride?
The IUPAC name of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride (CID 71525093) is (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride.
What is the SMILES notation for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride?
The canonical SMILES for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride is C[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.[Cl-].
What is the InChIKey of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride?
The InChIKey is MTTDFIHSJCVZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4.ClH/c1-19(2,3)9-10-7-12-16(14(21)8-10)18(23)15-11(17(12)22)5-4-6-13(15)20;/h4-8H,9H2,1-3H3,(H-,20,21,23);1H.
What are the key properties of (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride?
(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride has a molecular weight of 347.80 g/mol, XLogP of -0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl-trimethylazanium chloride is sourced from PubChem (CID 71525093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).