10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide

C19H14BrNO2 — CID 160867813

IUPAC10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide
SMILESOc1cc(-c2ccccc2)c2cc3cccc[n+]3cc2c1O.[Br-]
InChIInChI=1S/C19H13NO2.BrH/c21-18-11-15(13-6-2-1-3-7-13)16-10-14-8-4-5-9-20(14)12-17(16)19(18)22;/h1-12,21H;1H
InChIKeySLIZUAXPABCTGJ-UHFFFAOYSA-N
MW368.23 g/mol
LogP0.66
Rot. Bonds1

About 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide

10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide (PubChem CID 160867813) has the molecular formula C19H14BrNO2 and a molecular weight of 368.23 g/mol. Its IUPAC name is 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide.

Molecular Properties

Compound Name10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide
PubChem CID160867813
Molecular FormulaC19H14BrNO2
Molecular Weight368.23 g/mol
Exact Mass367.02
IUPAC Name10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide
SMILESOc1cc(-c2ccccc2)c2cc3cccc[n+]3cc2c1O.[Br-]
InChIInChI=1S/C19H13NO2.BrH/c21-18-11-15(13-6-2-1-3-7-13)16-10-14-8-4-5-9-20(14)12-17(16)19(18)22;/h1-12,21H;1H
InChIKeySLIZUAXPABCTGJ-UHFFFAOYSA-N
XLogP0.66
TPSA44.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzo[b]quinolizin-5-ium-8,9,10-triol bromide
CID 157337044
4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide
CID 54611068
benzo[b]quinolizin-5-ium-8-ol
CID 15281361
quinolizin-5-ium chloride
CID 19353587
4-methoxy-2,5-diphenylbenzene-1,3-diol
CID 53244203
6-chloro-2-methyl-4-phenylnaphthalen-1-ol
CID 11054690
5-phenylnaphthalene-2,3-diol
CID 21407140
4-(4-hydroxy-2,6-diphenylphenoxy)-3,5-diphenylphenol
CID 176656433
3-fluoro-2-iodo-6-methoxy-5-phenylphenol
CID 87824112
4-(cyclopropylmethoxy)-2,5-diphenylbenzene-1,3-diol
CID 44577292
3,4-dichloro-2-methoxy-5-phenylphenol
CID 133083818
4-[4-hydroxy-3,5-bis(4-phenylnaphthalen-1-yl)phenyl]sulfonyl-2,6-bis(4-phenylnaphthalen-1-yl)phenol
CID 176827856

Frequently Asked Questions

What is the IUPAC name of 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide?
The IUPAC name of 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide (CID 160867813) is 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide.
What is the SMILES notation for 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide?
The canonical SMILES for 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide is Oc1cc(-c2ccccc2)c2cc3cccc[n+]3cc2c1O.[Br-].
What is the InChIKey of 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide?
The InChIKey is SLIZUAXPABCTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2.BrH/c21-18-11-15(13-6-2-1-3-7-13)16-10-14-8-4-5-9-20(14)12-17(16)19(18)22;/h1-12,21H;1H.
What are the key properties of 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide?
10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide has a molecular weight of 368.23 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide is sourced from PubChem (CID 160867813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).