8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide

C16H16BrNO2 — CID 159315408

IUPAC8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide
SMILESCOc1cc2cc3cccc[n+]3cc2c(C)c1OC.[Br-]
InChIInChI=1S/C16H16NO2.BrH/c1-11-14-10-17-7-5-4-6-13(17)8-12(14)9-15(18-2)16(11)19-3;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyLDBMMKBOPPXMHL-UHFFFAOYSA-M
MW334.21 g/mol
LogP-0.09
Rot. Bonds2

About 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide

8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide (PubChem CID 159315408) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide.

Molecular Properties

Compound Name8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide
PubChem CID159315408
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide
SMILESCOc1cc2cc3cccc[n+]3cc2c(C)c1OC.[Br-]
InChIInChI=1S/C16H16NO2.BrH/c1-11-14-10-17-7-5-4-6-13(17)8-12(14)9-15(18-2)16(11)19-3;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyLDBMMKBOPPXMHL-UHFFFAOYSA-M
XLogP-0.09
TPSA22.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
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 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide?
The IUPAC name of 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide (CID 159315408) is 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide.
What is the SMILES notation for 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide?
The canonical SMILES for 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide is COc1cc2cc3cccc[n+]3cc2c(C)c1OC.[Br-].
What is the InChIKey of 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide?
The InChIKey is LDBMMKBOPPXMHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO2.BrH/c1-11-14-10-17-7-5-4-6-13(17)8-12(14)9-15(18-2)16(11)19-3;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide?
8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide has a molecular weight of 334.21 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-7-methylbenzo[b]quinolizin-5-ium bromide is sourced from PubChem (CID 159315408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).