(9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid

C19H23NO6P+ — CID 22315904

IUPAC(9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid
SMILESCC[N+](C)(CC)c1ccc2c(c1)C(=O)c1ccccc1C2=O.O=P(O)(O)O
InChIInChI=1S/C19H20NO2.H3O4P/c1-4-20(3,5-2)13-10-11-16-17(12-13)19(22)15-9-7-6-8-14(15)18(16)21;1-5(2,3)4/h6-12H,4-5H2,1-3H3;(H3,1,2,3,4)/q+1;
InChIKeyDVNVWGABJMEADD-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.51
Rot. Bonds3

About (9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid

(9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid (PubChem CID 22315904) has the molecular formula C19H23NO6P+ and a molecular weight of 392.37 g/mol. Its IUPAC name is (9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid.

Molecular Properties

Compound Name(9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid
PubChem CID22315904
Molecular FormulaC19H23NO6P+
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name(9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid
SMILESCC[N+](C)(CC)c1ccc2c(c1)C(=O)c1ccccc1C2=O.O=P(O)(O)O
InChIInChI=1S/C19H20NO2.H3O4P/c1-4-20(3,5-2)13-10-11-16-17(12-13)19(22)15-9-7-6-8-14(15)18(16)21;1-5(2,3)4/h6-12H,4-5H2,1-3H3;(H3,1,2,3,4)/q+1;
InChIKeyDVNVWGABJMEADD-UHFFFAOYSA-N
XLogP2.51
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid?
The IUPAC name of (9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid (CID 22315904) is (9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid.
What is the SMILES notation for (9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid?
The canonical SMILES for (9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid is CC[N+](C)(CC)c1ccc2c(c1)C(=O)c1ccccc1C2=O.O=P(O)(O)O.
What is the InChIKey of (9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid?
The InChIKey is DVNVWGABJMEADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20NO2.H3O4P/c1-4-20(3,5-2)13-10-11-16-17(12-13)19(22)15-9-7-6-8-14(15)18(16)21;1-5(2,3)4/h6-12H,4-5H2,1-3H3;(H3,1,2,3,4)/q+1;.
What are the key properties of (9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid?
(9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid has a molecular weight of 392.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dioxoanthracen-2-yl)-diethyl-methylazanium;phosphoric acid is sourced from PubChem (CID 22315904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).