3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide

C22H23BrN2O3 — CID 158671777

IUPAC3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide
SMILESCCc1ccc2c(c1)c(OC)c(C)c(N)[n+]2CC(=O)C(=O)c1ccccc1.[Br-]
InChIInChI=1S/C22H22N2O3.BrH/c1-4-15-10-11-18-17(12-15)21(27-3)14(2)22(23)24(18)13-19(25)20(26)16-8-6-5-7-9-16;/h5-12,23H,4,13H2,1-3H3;1H
InChIKeyIEAPKSLWNNRZPJ-UHFFFAOYSA-N
MW443.34 g/mol
LogP0.04
Rot. Bonds6

About 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide

3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide (PubChem CID 158671777) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide.

Molecular Properties

Compound Name3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide
PubChem CID158671777
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide
SMILESCCc1ccc2c(c1)c(OC)c(C)c(N)[n+]2CC(=O)C(=O)c1ccccc1.[Br-]
InChIInChI=1S/C22H22N2O3.BrH/c1-4-15-10-11-18-17(12-15)21(27-3)14(2)22(23)24(18)13-19(25)20(26)16-8-6-5-7-9-16;/h5-12,23H,4,13H2,1-3H3;1H
InChIKeyIEAPKSLWNNRZPJ-UHFFFAOYSA-N
XLogP0.04
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide?
The IUPAC name of 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide (CID 158671777) is 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide.
What is the SMILES notation for 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide?
The canonical SMILES for 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide is CCc1ccc2c(c1)c(OC)c(C)c(N)[n+]2CC(=O)C(=O)c1ccccc1.[Br-].
What is the InChIKey of 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide?
The InChIKey is IEAPKSLWNNRZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3.BrH/c1-4-15-10-11-18-17(12-15)21(27-3)14(2)22(23)24(18)13-19(25)20(26)16-8-6-5-7-9-16;/h5-12,23H,4,13H2,1-3H3;1H.
What are the key properties of 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide?
3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide has a molecular weight of 443.34 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-ethyl-4-methoxy-3-methylquinolin-1-ium-1-yl)-1-phenylpropane-1,2-dione bromide is sourced from PubChem (CID 158671777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).