2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium

C17H11BrN+ — CID 11408407

IUPAC2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium
SMILESBrc1cccc(C#Cc2cc[n+]3ccccc3c2)c1
InChIInChI=1S/C17H11BrN/c18-16-5-3-4-14(12-16)7-8-15-9-11-19-10-2-1-6-17(19)13-15/h1-6,9-13H/q+1
InChIKeyYPLNHYXMBGHBDV-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.59
Rot. Bonds

About 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium

2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium (PubChem CID 11408407) has the molecular formula C17H11BrN+ and a molecular weight of 309.19 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium
PubChem CID11408407
Molecular FormulaC17H11BrN+
Molecular Weight309.19 g/mol
Exact Mass308.01
IUPAC Name2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium
SMILESBrc1cccc(C#Cc2cc[n+]3ccccc3c2)c1
InChIInChI=1S/C17H11BrN/c18-16-5-3-4-14(12-16)7-8-15-9-11-19-10-2-1-6-17(19)13-15/h1-6,9-13H/q+1
InChIKeyYPLNHYXMBGHBDV-UHFFFAOYSA-N
XLogP3.59
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium with MolForge

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

Launch Full Analysis

Related Compounds

CID 89292002
CID 89292002
1-bromo-3-(3-iodoprop-1-ynyl)benzene
CID 91874993
CID 143700845
CID 143700845
1-[2-(3-bromophenyl)ethynyl]-2-nitrobenzene
CID 102320563
3-(3-bromophenyl)-1-phenylprop-2-yn-1-one
CID 13072742
1-[2-(3-bromophenyl)ethynyl]-3-ethynyl-5-fluorobenzene
CID 143318422
1-bromo-3-(4-fluorobut-1-ynyl)benzene
CID 57435876
4-[2-(3-bromophenyl)ethynyl]-1,3-thiazole
CID 59772767
1-bromo-3-(3,3-diethoxyprop-1-ynyl)benzene
CID 176563182
1,3-dibromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 54590075
1-bromo-3-hex-1-ynylbenzene
CID 101374896
bis(3-bromobenzonitrile);ethane;fluoromethane
CID 157166008

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium?
The IUPAC name of 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium (CID 11408407) is 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium.
What is the SMILES notation for 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium?
The canonical SMILES for 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium is Brc1cccc(C#Cc2cc[n+]3ccccc3c2)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium?
The InChIKey is YPLNHYXMBGHBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN/c18-16-5-3-4-14(12-16)7-8-15-9-11-19-10-2-1-6-17(19)13-15/h1-6,9-13H/q+1.
What are the key properties of 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium?
2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium has a molecular weight of 309.19 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)ethynyl]quinolizin-5-ium is sourced from PubChem (CID 11408407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).