1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide

C33H34BrIN2O2 — CID 15941140

IUPAC1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C([O-])(CC[N+](C)(C)C)c1ccc2ccccc2c1.I
InChIInChI=1S/C33H33BrN2O2.HI/c1-36(2,3)19-18-33(37,27-15-14-23-10-8-9-13-25(23)20-27)31(24-11-6-5-7-12-24)29-22-26-21-28(34)16-17-30(26)35-32(29)38-4;/h5-17,20-22,31H,18-19H2,1-4H3;1H
InChIKeyKRPKYJJUBCDEOQ-UHFFFAOYSA-N
MW697.46 g/mol
LogP7.26
Rot. Bonds8

About 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide

1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide (PubChem CID 15941140) has the molecular formula C33H34BrIN2O2 and a molecular weight of 697.46 g/mol. Its IUPAC name is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide.

Molecular Properties

Compound Name1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide
PubChem CID15941140
Molecular FormulaC33H34BrIN2O2
Molecular Weight697.46 g/mol
Exact Mass696.08
IUPAC Name1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide
SMILESCOc1nc2ccc(Br)cc2cc1C(c1ccccc1)C([O-])(CC[N+](C)(C)C)c1ccc2ccccc2c1.I
InChIInChI=1S/C33H33BrN2O2.HI/c1-36(2,3)19-18-33(37,27-15-14-23-10-8-9-13-25(23)20-27)31(24-11-6-5-7-12-24)29-22-26-21-28(34)16-17-30(26)35-32(29)38-4;/h5-17,20-22,31H,18-19H2,1-4H3;1H
InChIKeyKRPKYJJUBCDEOQ-UHFFFAOYSA-N
XLogP7.26
TPSA45.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.46
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide?
The IUPAC name of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide (CID 15941140) is 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide.
What is the SMILES notation for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide?
The canonical SMILES for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide is COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C([O-])(CC[N+](C)(C)C)c1ccc2ccccc2c1.I.
What is the InChIKey of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide?
The InChIKey is KRPKYJJUBCDEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrN2O2.HI/c1-36(2,3)19-18-33(37,27-15-14-23-10-8-9-13-25(23)20-27)31(24-11-6-5-7-12-24)29-22-26-21-28(34)16-17-30(26)35-32(29)38-4;/h5-17,20-22,31H,18-19H2,1-4H3;1H.
What are the key properties of 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide?
1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide has a molecular weight of 697.46 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methoxyquinolin-3-yl)-2-naphthalen-2-yl-1-phenyl-4-(trimethylazaniumyl)butan-2-olate;hydroiodide is sourced from PubChem (CID 15941140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).