[9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide

C22H28Br2N2O2 — CID 155317178

IUPAC[9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide
SMILESC[N+](C)(C)Cc1cc2c(cc1C[N+](C)(C)C)C(=O)c1ccccc1C2=O.[Br-].[Br-]
InChIInChI=1S/C22H28N2O2.2BrH/c1-23(2,3)13-15-11-19-20(12-16(15)14-24(4,5)6)22(26)18-10-8-7-9-17(18)21(19)25;;/h7-12H,13-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYLXFPEQABDGUHL-UHFFFAOYSA-L
MW512.29 g/mol
LogP-3.12
Rot. Bonds4

About [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide

[9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide (PubChem CID 155317178) has the molecular formula C22H28Br2N2O2 and a molecular weight of 512.29 g/mol. Its IUPAC name is [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide.

Molecular Properties

Compound Name[9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide
PubChem CID155317178
Molecular FormulaC22H28Br2N2O2
Molecular Weight512.29 g/mol
Exact Mass510.05
IUPAC Name[9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide
SMILESC[N+](C)(C)Cc1cc2c(cc1C[N+](C)(C)C)C(=O)c1ccccc1C2=O.[Br-].[Br-]
InChIInChI=1S/C22H28N2O2.2BrH/c1-23(2,3)13-15-11-19-20(12-16(15)14-24(4,5)6)22(26)18-10-8-7-9-17(18)21(19)25;;/h7-12H,13-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyYLXFPEQABDGUHL-UHFFFAOYSA-L
XLogP-3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.29
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide?
The IUPAC name of [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide (CID 155317178) is [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide.
What is the SMILES notation for [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide?
The canonical SMILES for [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide is C[N+](C)(C)Cc1cc2c(cc1C[N+](C)(C)C)C(=O)c1ccccc1C2=O.[Br-].[Br-].
What is the InChIKey of [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide?
The InChIKey is YLXFPEQABDGUHL-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N2O2.2BrH/c1-23(2,3)13-15-11-19-20(12-16(15)14-24(4,5)6)22(26)18-10-8-7-9-17(18)21(19)25;;/h7-12H,13-14H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide?
[9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide has a molecular weight of 512.29 g/mol, XLogP of -3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-dioxo-3-[(trimethylazaniumyl)methyl]anthracen-2-yl]methyl-trimethylazanium dibromide is sourced from PubChem (CID 155317178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).