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

C15H19BrN+ — CID 15599076

IUPAC6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium
SMILESBrc1ccccc1C1=[N+]2CCCCC2CCC1
InChIInChI=1S/C15H19BrN/c16-14-9-2-1-8-13(14)15-10-5-7-12-6-3-4-11-17(12)15/h1-2,8-9,12H,3-7,10-11H2/q+1
InChIKeyCLLROMMFQRACHD-UHFFFAOYSA-N
MW293.23 g/mol
LogP3.99
Rot. Bonds1

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

6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium (PubChem CID 15599076) has the molecular formula C15H19BrN+ and a molecular weight of 293.23 g/mol. Its IUPAC name is 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium.

Molecular Properties

Compound Name6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium
PubChem CID15599076
Molecular FormulaC15H19BrN+
Molecular Weight293.23 g/mol
Exact Mass292.07
IUPAC Name6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium
SMILESBrc1ccccc1C1=[N+]2CCCCC2CCC1
InChIInChI=1S/C15H19BrN/c16-14-9-2-1-8-13(14)15-10-5-7-12-6-3-4-11-17(12)15/h1-2,8-9,12H,3-7,10-11H2/q+1
InChIKeyCLLROMMFQRACHD-UHFFFAOYSA-N
XLogP3.99
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(3-Bromophenyl)-2,3,4,5-tetrahydropyridine
CID 127024854
1-[(2-Bromophenyl)methyl]-3,4-dihydroisoquinoline
CID 86025440
5-[(2-bromophenyl)methyl]-3,4-dihydro-2H-pyrrole
CID 135067592
5-(2-bromophenyl)-2-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3,4-dihydro-2H-pyrrole
CID 142175460
N-[(2R)-1-(2-bromophenyl)propan-2-yl]-1,1-diphenylmethanimine
CID 134879977
2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine
CID 3068656
1-[(E)-4-(2-bromophenyl)but-2-enyl]piperidine
CID 6445379
1-[3-(2-Bromophenyl)-1,1,1-trifluoropropan-2-ylidene]piperidin-1-ium
CID 135000319
4-(2-Bromophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizinium perchlorate
CID 15599075
2-(4-Bromophenyl)-8-heptyl-6,7,8,8a-tetrahydroquinoline
CID 57307209
6-Phenyl-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium
CID 57914266
(NZ)-N-[(4-bromophenyl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine
CID 58041857

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium?
The IUPAC name of 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium (CID 15599076) is 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium.
What is the SMILES notation for 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium?
The canonical SMILES for 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium is Brc1ccccc1C1=[N+]2CCCCC2CCC1.
What is the InChIKey of 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium?
The InChIKey is CLLROMMFQRACHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN/c16-14-9-2-1-8-13(14)15-10-5-7-12-6-3-4-11-17(12)15/h1-2,8-9,12H,3-7,10-11H2/q+1.
What are the key properties of 6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium?
6-(2-bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium has a molecular weight of 293.23 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 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 is sourced from PubChem (CID 15599076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).