5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

C21H11BrN+ — CID 23241607

IUPAC5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESBrc1ccc2cc[n+]3ccc4ccc5cccc6c1c2c3c4c56
InChIInChI=1S/C21H11BrN/c22-16-7-6-14-9-11-23-10-8-13-5-4-12-2-1-3-15-17(12)18(13)21(23)19(14)20(15)16/h1-11H/q+1
InChIKeyFGMJPTBYMQAQHH-UHFFFAOYSA-N
MW357.23 g/mol
LogP5.68
Rot. Bonds

About 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (PubChem CID 23241607) has the molecular formula C21H11BrN+ and a molecular weight of 357.23 g/mol. Its IUPAC name is 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
PubChem CID23241607
Molecular FormulaC21H11BrN+
Molecular Weight357.23 g/mol
Exact Mass356.01
IUPAC Name5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESBrc1ccc2cc[n+]3ccc4ccc5cccc6c1c2c3c4c56
InChIInChI=1S/C21H11BrN/c22-16-7-6-14-9-11-23-10-8-13-5-4-12-2-1-3-15-17(12)18(13)21(23)19(14)20(15)16/h1-11H/q+1
InChIKeyFGMJPTBYMQAQHH-UHFFFAOYSA-N
XLogP5.68
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.23
LogP ≤ 55.68
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The IUPAC name of 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (CID 23241607) is 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.
What is the SMILES notation for 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The canonical SMILES for 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is Brc1ccc2cc[n+]3ccc4ccc5cccc6c1c2c3c4c56.
What is the InChIKey of 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The InChIKey is FGMJPTBYMQAQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrN/c22-16-7-6-14-9-11-23-10-8-13-5-4-12-2-1-3-15-17(12)18(13)21(23)19(14)20(15)16/h1-11H/q+1.
What are the key properties of 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene has a molecular weight of 357.23 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-11-azoniahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 23241607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).