2,3-bis(4-methylphenyl)quinolizin-5-ium bromide

C23H20BrN — CID 13481921

IUPAC2,3-bis(4-methylphenyl)quinolizin-5-ium bromide
SMILESCc1ccc(-c2cc3cccc[n+]3cc2-c2ccc(C)cc2)cc1.[Br-]
InChIInChI=1S/C23H20N.BrH/c1-17-6-10-19(11-7-17)22-15-21-5-3-4-14-24(21)16-23(22)20-12-8-18(2)9-13-20;/h3-16H,1-2H3;1H/q+1;/p-1
InChIKeyCYWQKRNCCRMNKR-UHFFFAOYSA-M
MW390.32 g/mol
LogP2.38
Rot. Bonds2

About 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide

2,3-bis(4-methylphenyl)quinolizin-5-ium bromide (PubChem CID 13481921) has the molecular formula C23H20BrN and a molecular weight of 390.32 g/mol. Its IUPAC name is 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide.

Molecular Properties

Compound Name2,3-bis(4-methylphenyl)quinolizin-5-ium bromide
PubChem CID13481921
Molecular FormulaC23H20BrN
Molecular Weight390.32 g/mol
Exact Mass389.08
IUPAC Name2,3-bis(4-methylphenyl)quinolizin-5-ium bromide
SMILESCc1ccc(-c2cc3cccc[n+]3cc2-c2ccc(C)cc2)cc1.[Br-]
InChIInChI=1S/C23H20N.BrH/c1-17-6-10-19(11-7-17)22-15-21-5-3-4-14-24(21)16-23(22)20-12-8-18(2)9-13-20;/h3-16H,1-2H3;1H/q+1;/p-1
InChIKeyCYWQKRNCCRMNKR-UHFFFAOYSA-M
XLogP2.38
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide?
The IUPAC name of 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide (CID 13481921) is 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide.
What is the SMILES notation for 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide?
The canonical SMILES for 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide is Cc1ccc(-c2cc3cccc[n+]3cc2-c2ccc(C)cc2)cc1.[Br-].
What is the InChIKey of 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide?
The InChIKey is CYWQKRNCCRMNKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N.BrH/c1-17-6-10-19(11-7-17)22-15-21-5-3-4-14-24(21)16-23(22)20-12-8-18(2)9-13-20;/h3-16H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide?
2,3-bis(4-methylphenyl)quinolizin-5-ium bromide has a molecular weight of 390.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methylphenyl)quinolizin-5-ium bromide is sourced from PubChem (CID 13481921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).