[(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride

C18H17ClN2O2 — CID 15945181

IUPAC[(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride
SMILESCN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C18H17N2O2.ClH/c1-19(2)11-20(3)15-10-6-9-14-16(15)18(22)13-8-5-4-7-12(13)17(14)21;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyAYSCDUFCEXUMGS-UHFFFAOYSA-M
MW328.80 g/mol
LogP-0.80
Rot. Bonds2

About [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride

[(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride (PubChem CID 15945181) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride.

Molecular Properties

Compound Name[(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride
PubChem CID15945181
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name[(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride
SMILESCN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O.[Cl-]
InChIInChI=1S/C18H17N2O2.ClH/c1-19(2)11-20(3)15-10-6-9-14-16(15)18(22)13-8-5-4-7-12(13)17(14)21;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyAYSCDUFCEXUMGS-UHFFFAOYSA-M
XLogP-0.80
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride?
The IUPAC name of [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride (CID 15945181) is [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride.
What is the SMILES notation for [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride?
The canonical SMILES for [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride is CN(C=[N+](C)C)c1cccc2c1C(=O)c1ccccc1C2=O.[Cl-].
What is the InChIKey of [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride?
The InChIKey is AYSCDUFCEXUMGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2O2.ClH/c1-19(2)11-20(3)15-10-6-9-14-16(15)18(22)13-8-5-4-7-12(13)17(14)21;/h4-11H,1-3H3;1H/q+1;/p-1.
What are the key properties of [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride?
[(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride has a molecular weight of 328.80 g/mol, XLogP of -0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9,10-dioxoanthracen-1-yl)-methylamino]methylidene-dimethylazanium chloride is sourced from PubChem (CID 15945181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).