1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide

C17H25BrINO — CID 14447092

IUPAC1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide
SMILESC[N+]12CCCCC1C(COc1ccccc1Br)CCC2.[I-]
InChIInChI=1S/C17H25BrNO.HI/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-20-17-10-3-2-8-15(17)18;/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3;1H/q+1;/p-1
InChIKeyIBNJAPNLJQYWDU-UHFFFAOYSA-M
MW466.20 g/mol
LogP1.24
Rot. Bonds3

About 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide

1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide (PubChem CID 14447092) has the molecular formula C17H25BrINO and a molecular weight of 466.20 g/mol. Its IUPAC name is 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide.

Molecular Properties

Compound Name1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide
PubChem CID14447092
Molecular FormulaC17H25BrINO
Molecular Weight466.20 g/mol
Exact Mass465.02
IUPAC Name1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide
SMILESC[N+]12CCCCC1C(COc1ccccc1Br)CCC2.[I-]
InChIInChI=1S/C17H25BrNO.HI/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-20-17-10-3-2-8-15(17)18;/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3;1H/q+1;/p-1
InChIKeyIBNJAPNLJQYWDU-UHFFFAOYSA-M
XLogP1.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide?
The IUPAC name of 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide (CID 14447092) is 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide.
What is the SMILES notation for 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide?
The canonical SMILES for 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide is C[N+]12CCCCC1C(COc1ccccc1Br)CCC2.[I-].
What is the InChIKey of 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide?
The InChIKey is IBNJAPNLJQYWDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25BrNO.HI/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-20-17-10-3-2-8-15(17)18;/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide?
1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide has a molecular weight of 466.20 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenoxy)methyl]-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium iodide is sourced from PubChem (CID 14447092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).