methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate

C19H25BrNO2+ — CID 90873562

IUPACmethyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
SMILESCOC(=O)C1=CC=C(Br)[N+](CC(C)C)(c2ccccc2)CCC1
InChIInChI=1S/C19H25BrNO2/c1-15(2)14-21(17-9-5-4-6-10-17)13-7-8-16(19(22)23-3)11-12-18(21)20/h4-6,9-12,15H,7-8,13-14H2,1-3H3/q+1
InChIKeyWGTBSOUCCASJSR-UHFFFAOYSA-N
MW379.32 g/mol
LogP4.78
Rot. Bonds4

About methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate

methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (PubChem CID 90873562) has the molecular formula C19H25BrNO2+ and a molecular weight of 379.32 g/mol. Its IUPAC name is methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
PubChem CID90873562
Molecular FormulaC19H25BrNO2+
Molecular Weight379.32 g/mol
Exact Mass378.11
IUPAC Namemethyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
SMILESCOC(=O)C1=CC=C(Br)[N+](CC(C)C)(c2ccccc2)CCC1
InChIInChI=1S/C19H25BrNO2/c1-15(2)14-21(17-9-5-4-6-10-17)13-7-8-16(19(22)23-3)11-12-18(21)20/h4-6,9-12,15H,7-8,13-14H2,1-3H3/q+1
InChIKeyWGTBSOUCCASJSR-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
CID 91596681
methyl 1-benzyl-8-[4-(2-butoxyethoxy)phenyl]-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
CID 91020411
methyl 4-(bromomethyl)cyclohexa-1,3-diene-1-carboxylate
CID 143221663
methyl benzoate;2-methylpropan-1-ol
CID 69407319
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate
CID 154225962
methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
CID 71108999
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
[2-hydroxy-2-(2-methoxy-2-oxoethyl)cyclohexylidene]methyl benzoate
CID 57151648
bromobenzene;methyl benzoate
CID 175243928

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
The IUPAC name of methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (CID 90873562) is methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.
What is the SMILES notation for methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
The canonical SMILES for methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate is COC(=O)C1=CC=C(Br)[N+](CC(C)C)(c2ccccc2)CCC1.
What is the InChIKey of methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
The InChIKey is WGTBSOUCCASJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrNO2/c1-15(2)14-21(17-9-5-4-6-10-17)13-7-8-16(19(22)23-3)11-12-18(21)20/h4-6,9-12,15H,7-8,13-14H2,1-3H3/q+1.
What are the key properties of methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate has a molecular weight of 379.32 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-1-(2-methylpropyl)-1-phenyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate is sourced from PubChem (CID 90873562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).