6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride

C18H18ClN3O3 — CID 44660045

IUPAC6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride
SMILESCCOc1ccc2[nH+]c(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1.[Cl-]
InChIInChI=1S/C18H17N3O3.ClH/c1-3-24-15-7-8-17-16(11-15)18(9-12(2)19-17)20-13-5-4-6-14(10-13)21(22)23;/h4-11H,3H2,1-2H3,(H,19,20);1H
InChIKeyPOJOXZAXYZWHRZ-UHFFFAOYSA-N
MW359.81 g/mol
LogP1.02
Rot. Bonds5

About 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride

6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride (PubChem CID 44660045) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride.

Molecular Properties

Compound Name6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride
PubChem CID44660045
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride
SMILESCCOc1ccc2[nH+]c(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1.[Cl-]
InChIInChI=1S/C18H17N3O3.ClH/c1-3-24-15-7-8-17-16(11-15)18(9-12(2)19-17)20-13-5-4-6-14(10-13)21(22)23;/h4-11H,3H2,1-2H3,(H,19,20);1H
InChIKeyPOJOXZAXYZWHRZ-UHFFFAOYSA-N
XLogP1.02
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-N-(4-nitrophenyl)aniline
CID 4763850
N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842391
6-chloro-2-methyl-N-(4-propoxyphenyl)quinolin-1-ium-4-amine chloride
CID 44655939
2,7-dimethyl-N-(3-nitrophenyl)-1,8-naphthyridin-4-amine
CID 19258585
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
methyl 4-[(6-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoate
CID 4574013
ethyl 7-nitro-4-(3-nitroanilino)-1H-indole-2-carboxylate
CID 141488484
4-[(4-ethoxyphenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27165112
4-ethoxy-2-methyl-N-(3-methylphenyl)aniline
CID 70470964
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride?
The IUPAC name of 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride (CID 44660045) is 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride.
What is the SMILES notation for 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride?
The canonical SMILES for 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride is CCOc1ccc2[nH+]c(C)cc(Nc3cccc([N+](=O)[O-])c3)c2c1.[Cl-].
What is the InChIKey of 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride?
The InChIKey is POJOXZAXYZWHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3.ClH/c1-3-24-15-7-8-17-16(11-15)18(9-12(2)19-17)20-13-5-4-6-14(10-13)21(22)23;/h4-11H,3H2,1-2H3,(H,19,20);1H.
What are the key properties of 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride?
6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride has a molecular weight of 359.81 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-methyl-N-(3-nitrophenyl)quinolin-1-ium-4-amine chloride is sourced from PubChem (CID 44660045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).