[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium

C33H34BrN2O2+ — CID 15941001

IUPAC[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CC[N+](C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C33H34BrN2O2/c1-36(2,3)20-19-33(37,29-16-10-14-23-11-8-9-15-27(23)29)31(24-12-6-5-7-13-24)28-22-25-21-26(34)17-18-30(25)35-32(28)38-4/h5-18,21-22,31,37H,19-20H2,1-4H3/q+1
InChIKeyJIIBCGCYODMFSZ-UHFFFAOYSA-N
MW570.55 g/mol
LogP7.28
Rot. Bonds8

About [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium

[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium (PubChem CID 15941001) has the molecular formula C33H34BrN2O2+ and a molecular weight of 570.55 g/mol. Its IUPAC name is [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
PubChem CID15941001
Molecular FormulaC33H34BrN2O2+
Molecular Weight570.55 g/mol
Exact Mass569.18
IUPAC Name[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CC[N+](C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C33H34BrN2O2/c1-36(2,3)20-19-33(37,29-16-10-14-23-11-8-9-15-27(23)29)31(24-12-6-5-7-13-24)28-22-25-21-26(34)17-18-30(25)35-32(28)38-4/h5-18,21-22,31,37H,19-20H2,1-4H3/q+1
InChIKeyJIIBCGCYODMFSZ-UHFFFAOYSA-N
XLogP7.28
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3,4-diphenylbutyl]-trimethylazanium;[6-(6-bromo-2-methoxyquinolin-3-yl)-5-hydroxy-5,6-diphenylhexyl]-trimethylazanium;bis([4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium);[3-[(6-bromo-2-methoxyquinolin-3-yl)-phenylmethyl]-3-hydroxy-5-phenylpentyl]-trimethylazanium;pentaiodide
CID 157497015
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
1-(6-bromo-2-methoxyquinolin-3-yl)-4-[ethyl(dimethyl)azaniumyl]-2-naphthalen-1-yl-1-phenylbutan-2-olate;hydroiodide
CID 15940999
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486
CID 88964570
CID 88964570
(1S,2S)-4-(dimethylamino)-1-(2-methoxyquinolin-3-yl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 124581629
1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide
CID 15941140
1-(6-bromo-2-methoxyquinolin-3-yl)-3-methylsulfanyl-1,2-diphenylpropan-2-ol
CID 143687575
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 54670715
(1R,2S)-1-[6-(furan-2-yl)-2-methoxyquinolin-3-yl]-4-(methylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 58853324
(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(4-iodophenyl)-1-phenylbutan-2-ol
CID 151186743

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium?
The IUPAC name of [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium (CID 15941001) is [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium.
What is the SMILES notation for [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium?
The canonical SMILES for [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium is COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CC[N+](C)(C)C)c1cccc2ccccc12.
What is the InChIKey of [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium?
The InChIKey is JIIBCGCYODMFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BrN2O2/c1-36(2,3)20-19-33(37,29-16-10-14-23-11-8-9-15-27(23)29)31(24-12-6-5-7-13-24)28-22-25-21-26(34)17-18-30(25)35-32(28)38-4/h5-18,21-22,31,37H,19-20H2,1-4H3/q+1.
What are the key properties of [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium?
[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium has a molecular weight of 570.55 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-trimethylazanium is sourced from PubChem (CID 15941001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).