N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide

C19H15BrN2 — CID 86257744

IUPACN-phenylbenzo[b]quinolizin-5-ium-9-amine bromide
SMILES[Br-].c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1
InChIInChI=1S/C19H14N2.BrH/c1-2-6-17(7-3-1)20-18-10-9-15-14-21-11-5-4-8-19(21)13-16(15)12-18;/h1-14H;1H
InChIKeyVQLUGIJUSZHXJK-UHFFFAOYSA-N
MW351.25 g/mol
LogP1.33
Rot. Bonds2

About N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide

N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide (PubChem CID 86257744) has the molecular formula C19H15BrN2 and a molecular weight of 351.25 g/mol. Its IUPAC name is N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide.

Molecular Properties

Compound NameN-phenylbenzo[b]quinolizin-5-ium-9-amine bromide
PubChem CID86257744
Molecular FormulaC19H15BrN2
Molecular Weight351.25 g/mol
Exact Mass350.04
IUPAC NameN-phenylbenzo[b]quinolizin-5-ium-9-amine bromide
SMILES[Br-].c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1
InChIInChI=1S/C19H14N2.BrH/c1-2-6-17(7-3-1)20-18-10-9-15-14-21-11-5-4-8-19(21)13-16(15)12-18;/h1-14H;1H
InChIKeyVQLUGIJUSZHXJK-UHFFFAOYSA-N
XLogP1.33
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide?
The IUPAC name of N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide (CID 86257744) is N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide.
What is the SMILES notation for N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide?
The canonical SMILES for N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide is [Br-].c1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.
What is the InChIKey of N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide?
The InChIKey is VQLUGIJUSZHXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2.BrH/c1-2-6-17(7-3-1)20-18-10-9-15-14-21-11-5-4-8-19(21)13-16(15)12-18;/h1-14H;1H.
What are the key properties of N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide?
N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide has a molecular weight of 351.25 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylbenzo[b]quinolizin-5-ium-9-amine bromide is sourced from PubChem (CID 86257744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).