(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate

C19H18NO5+ — CID 3059819

IUPAC(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(cc3ccccc3[n+]2C)c1OC(C)=O
InChIInChI=1S/C19H18NO5/c1-11(21)24-16-10-17(23-4)19(25-12(2)22)14-9-13-7-5-6-8-15(13)20(3)18(14)16/h5-10H,1-4H3/q+1
InChIKeyJQKFOBWFEDEFRF-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.68
Rot. Bonds3

About (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate

(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate (PubChem CID 3059819) has the molecular formula C19H18NO5+ and a molecular weight of 340.36 g/mol. Its IUPAC name is (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate
PubChem CID3059819
Molecular FormulaC19H18NO5+
Molecular Weight340.36 g/mol
Exact Mass340.12
IUPAC Name(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate
SMILESCOc1cc(OC(C)=O)c2c(cc3ccccc3[n+]2C)c1OC(C)=O
InChIInChI=1S/C19H18NO5/c1-11(21)24-16-10-17(23-4)19(25-12(2)22)14-9-13-7-5-6-8-15(13)20(3)18(14)16/h5-10H,1-4H3/q+1
InChIKeyJQKFOBWFEDEFRF-UHFFFAOYSA-N
XLogP2.68
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67913070
(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
CID 21417491
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
CID 163087748
(4-acetyloxy-7-ethyl-3-methoxynaphthalen-1-yl) acetate
CID 19872956
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate
CID 19908960
(2-acetyl-5-acetyloxy-4,6,8-trimethoxynaphthalen-1-yl) acetate
CID 11509078
(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
CID 21417572
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate?
The IUPAC name of (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate (CID 3059819) is (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate.
What is the SMILES notation for (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate?
The canonical SMILES for (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate is COc1cc(OC(C)=O)c2c(cc3ccccc3[n+]2C)c1OC(C)=O.
What is the InChIKey of (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate?
The InChIKey is JQKFOBWFEDEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO5/c1-11(21)24-16-10-17(23-4)19(25-12(2)22)14-9-13-7-5-6-8-15(13)20(3)18(14)16/h5-10H,1-4H3/q+1.
What are the key properties of (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate?
(1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate has a molecular weight of 340.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-methoxy-10-methylacridin-10-ium-4-yl) acetate is sourced from PubChem (CID 3059819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).