benzo[b]quinolizin-5-ium-8-amine bromide

C13H11BrN2 — CID 15509757

IUPACbenzo[b]quinolizin-5-ium-8-amine bromide
SMILESNc1ccc2cc3cccc[n+]3cc2c1.[Br-]
InChIInChI=1S/C13H11N2.BrH/c14-12-5-4-10-8-13-3-1-2-6-15(13)9-11(10)7-12;/h1-9H,14H2;1H/q+1;/p-1
InChIKeyOYSXKPIAAZPMSK-UHFFFAOYSA-M
MW275.15 g/mol
LogP-0.84
Rot. Bonds

About benzo[b]quinolizin-5-ium-8-amine bromide

benzo[b]quinolizin-5-ium-8-amine bromide (PubChem CID 15509757) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is benzo[b]quinolizin-5-ium-8-amine bromide.

Molecular Properties

Compound Namebenzo[b]quinolizin-5-ium-8-amine bromide
PubChem CID15509757
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC Namebenzo[b]quinolizin-5-ium-8-amine bromide
SMILESNc1ccc2cc3cccc[n+]3cc2c1.[Br-]
InChIInChI=1S/C13H11N2.BrH/c14-12-5-4-10-8-13-3-1-2-6-15(13)9-11(10)7-12;/h1-9H,14H2;1H/q+1;/p-1
InChIKeyOYSXKPIAAZPMSK-UHFFFAOYSA-M
XLogP-0.84
TPSA30.12 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 benzo[b]quinolizin-5-ium-8-amine bromide?
The IUPAC name of benzo[b]quinolizin-5-ium-8-amine bromide (CID 15509757) is benzo[b]quinolizin-5-ium-8-amine bromide.
What is the SMILES notation for benzo[b]quinolizin-5-ium-8-amine bromide?
The canonical SMILES for benzo[b]quinolizin-5-ium-8-amine bromide is Nc1ccc2cc3cccc[n+]3cc2c1.[Br-].
What is the InChIKey of benzo[b]quinolizin-5-ium-8-amine bromide?
The InChIKey is OYSXKPIAAZPMSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11N2.BrH/c14-12-5-4-10-8-13-3-1-2-6-15(13)9-11(10)7-12;/h1-9H,14H2;1H/q+1;/p-1.
What are the key properties of benzo[b]quinolizin-5-ium-8-amine bromide?
benzo[b]quinolizin-5-ium-8-amine bromide has a molecular weight of 275.15 g/mol, XLogP of -0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b]quinolizin-5-ium-8-amine bromide is sourced from PubChem (CID 15509757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).