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

C18H23BrNO2+ — CID 91596681

IUPACmethyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
SMILESCCC[N+]1(c2ccccc2)CCCC(C(=O)OC)=CC=C1Br
InChIInChI=1S/C18H23BrNO2/c1-3-13-20(16-9-5-4-6-10-16)14-7-8-15(18(21)22-2)11-12-17(20)19/h4-6,9-12H,3,7-8,13-14H2,1-2H3/q+1
InChIKeyUUBXNEAYWPPHRI-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.53
Rot. Bonds4

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

methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (PubChem CID 91596681) has the molecular formula C18H23BrNO2+ and a molecular weight of 365.29 g/mol. Its IUPAC name is methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
PubChem CID91596681
Molecular FormulaC18H23BrNO2+
Molecular Weight365.29 g/mol
Exact Mass364.09
IUPAC Namemethyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate
SMILESCCC[N+]1(c2ccccc2)CCCC(C(=O)OC)=CC=C1Br
InChIInChI=1S/C18H23BrNO2/c1-3-13-20(16-9-5-4-6-10-16)14-7-8-15(18(21)22-2)11-12-17(20)19/h4-6,9-12H,3,7-8,13-14H2,1-2H3/q+1
InChIKeyUUBXNEAYWPPHRI-UHFFFAOYSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
The IUPAC name of methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate (CID 91596681) is methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate.
What is the SMILES notation for methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
The canonical SMILES for methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate is CCC[N+]1(c2ccccc2)CCCC(C(=O)OC)=CC=C1Br.
What is the InChIKey of methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
The InChIKey is UUBXNEAYWPPHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrNO2/c1-3-13-20(16-9-5-4-6-10-16)14-7-8-15(18(21)22-2)11-12-17(20)19/h4-6,9-12H,3,7-8,13-14H2,1-2H3/q+1.
What are the key properties of methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate?
methyl 8-bromo-1-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate has a molecular weight of 365.29 g/mol, XLogP of 4.53, 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-phenyl-1-propyl-3,4-dihydro-2H-azocin-1-ium-5-carboxylate is sourced from PubChem (CID 91596681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).