20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

C22H15BrN+ — CID 11827422

IUPAC20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESCc1ccc2cc[n+]3ccc4ccc5ccc(Br)cc5c4c3c2c1
InChIInChI=1S/C22H15BrN/c1-14-2-3-16-8-10-24-11-9-17-5-4-15-6-7-18(23)13-19(15)21(17)22(24)20(16)12-14/h2-13H,1H3/q+1
InChIKeyZXCVODFYVCYZOZ-UHFFFAOYSA-N
MW373.27 g/mol
LogP5.96
Rot. Bonds

About 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (PubChem CID 11827422) has the molecular formula C22H15BrN+ and a molecular weight of 373.27 g/mol. Its IUPAC name is 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
PubChem CID11827422
Molecular FormulaC22H15BrN+
Molecular Weight373.27 g/mol
Exact Mass372.04
IUPAC Name20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESCc1ccc2cc[n+]3ccc4ccc5ccc(Br)cc5c4c3c2c1
InChIInChI=1S/C22H15BrN/c1-14-2-3-16-8-10-24-11-9-17-5-4-15-6-7-18(23)13-19(15)21(17)22(24)20(16)12-14/h2-13H,1H3/q+1
InChIKeyZXCVODFYVCYZOZ-UHFFFAOYSA-N
XLogP5.96
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.27
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6-Bromonaphthalen-2-yl)pyridine
CID 11558270
Naphtho[2,1-b]quinolizin-12-ium
CID 3613582
(1R)-2-methyl-2,10-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11,13,15-heptaene
CID 10355252
2,3-Bis(4-methylphenyl)quinolizin-5-ium bromide
CID 13481921
2-Methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630694
2-[[7-(Isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide
CID 51039365
1-[[7-(Quinolin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]quinolin-1-ium dibromide
CID 54580376
2-Bromophenanthridine
CID 270481
4,10-Diazachrysene
CID 4526899
3-(3-Bromophenyl)quinoline
CID 19889421
Benzo(b)quinolizinium, bromide (1:1)
CID 202130
6-Bromo-1-methylisoquinoline
CID 74889121

Frequently Asked Questions

What is the IUPAC name of 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The IUPAC name of 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (CID 11827422) is 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.
What is the SMILES notation for 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The canonical SMILES for 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is Cc1ccc2cc[n+]3ccc4ccc5ccc(Br)cc5c4c3c2c1.
What is the InChIKey of 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The InChIKey is ZXCVODFYVCYZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN/c1-14-2-3-16-8-10-24-11-9-17-5-4-15-6-7-18(23)13-19(15)21(17)22(24)20(16)12-14/h2-13H,1H3/q+1.
What are the key properties of 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene has a molecular weight of 373.27 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 20-bromo-5-methyl-11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 11827422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).