N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide

C20H17BrN2O — CID 86257738

IUPACN-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide
SMILESCOc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
InChIInChI=1S/C20H16N2O.BrH/c1-23-20-9-7-17(8-10-20)21-18-6-5-15-14-22-11-3-2-4-19(22)13-16(15)12-18;/h2-14H,1H3;1H
InChIKeyOQUCGPHNMWBDDN-UHFFFAOYSA-N
MW381.27 g/mol
LogP1.33
Rot. Bonds3

About N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide

N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide (PubChem CID 86257738) has the molecular formula C20H17BrN2O and a molecular weight of 381.27 g/mol. Its IUPAC name is N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide
PubChem CID86257738
Molecular FormulaC20H17BrN2O
Molecular Weight381.27 g/mol
Exact Mass380.05
IUPAC NameN-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide
SMILESCOc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-]
InChIInChI=1S/C20H16N2O.BrH/c1-23-20-9-7-17(8-10-20)21-18-6-5-15-14-22-11-3-2-4-19(22)13-16(15)12-18;/h2-14H,1H3;1H
InChIKeyOQUCGPHNMWBDDN-UHFFFAOYSA-N
XLogP1.33
TPSA25.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide?
The IUPAC name of N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide (CID 86257738) is N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide.
What is the SMILES notation for N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide?
The canonical SMILES for N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide is COc1ccc(Nc2ccc3c[n+]4ccccc4cc3c2)cc1.[Br-].
What is the InChIKey of N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide?
The InChIKey is OQUCGPHNMWBDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O.BrH/c1-23-20-9-7-17(8-10-20)21-18-6-5-15-14-22-11-3-2-4-19(22)13-16(15)12-18;/h2-14H,1H3;1H.
What are the key properties of N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide?
N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide has a molecular weight of 381.27 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)benzo[b]quinolizin-5-ium-9-amine bromide is sourced from PubChem (CID 86257738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).