6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate

C15H19BrClNO4 — CID 15599075

IUPAC6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate
SMILESBrc1ccccc1C1=[N+]2CCCCC2CCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H19BrN.ClHO4/c16-14-9-2-1-8-13(14)15-10-5-7-12-6-3-4-11-17(12)15;2-1(3,4)5/h1-2,8-9,12H,3-7,10-11H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyMRIVSNKUFXUOLS-UHFFFAOYSA-M
MW392.68 g/mol
LogP-0.77
Rot. Bonds1

About 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate

6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate (PubChem CID 15599075) has the molecular formula C15H19BrClNO4 and a molecular weight of 392.68 g/mol. Its IUPAC name is 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate.

Molecular Properties

Compound Name6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate
PubChem CID15599075
Molecular FormulaC15H19BrClNO4
Molecular Weight392.68 g/mol
Exact Mass391.02
IUPAC Name6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate
SMILESBrc1ccccc1C1=[N+]2CCCCC2CCC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H19BrN.ClHO4/c16-14-9-2-1-8-13(14)15-10-5-7-12-6-3-4-11-17(12)15;2-1(3,4)5/h1-2,8-9,12H,3-7,10-11H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyMRIVSNKUFXUOLS-UHFFFAOYSA-M
XLogP-0.77
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate?
The IUPAC name of 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate (CID 15599075) is 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate.
What is the SMILES notation for 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate?
The canonical SMILES for 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate is Brc1ccccc1C1=[N+]2CCCCC2CCC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate?
The InChIKey is MRIVSNKUFXUOLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19BrN.ClHO4/c16-14-9-2-1-8-13(14)15-10-5-7-12-6-3-4-11-17(12)15;2-1(3,4)5/h1-2,8-9,12H,3-7,10-11H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate?
6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate has a molecular weight of 392.68 g/mol, XLogP of -0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium perchlorate is sourced from PubChem (CID 15599075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).