4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide

C18H26Br2N4O2 — CID 118724731

IUPAC4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide
SMILES[Br-].[Br-].c1c[n+]2ccc1NCCOCCNc1cc[n+](cc1)CCOCC2
InChIInChI=1S/C18H24N4O2.2BrH/c1-7-21-8-2-17(1)19-5-13-23-14-6-20-18-3-9-22(10-4-18)12-16-24-15-11-21;;/h1-4,7-10H,5-6,11-16H2;2*1H
InChIKeyGBJWRLKUEHEFGC-UHFFFAOYSA-N
MW490.24 g/mol
LogP-5.16
Rot. Bonds

About 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide

4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide (PubChem CID 118724731) has the molecular formula C18H26Br2N4O2 and a molecular weight of 490.24 g/mol. Its IUPAC name is 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide.

Molecular Properties

Compound Name4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide
PubChem CID118724731
Molecular FormulaC18H26Br2N4O2
Molecular Weight490.24 g/mol
Exact Mass488.04
IUPAC Name4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide
SMILES[Br-].[Br-].c1c[n+]2ccc1NCCOCCNc1cc[n+](cc1)CCOCC2
InChIInChI=1S/C18H24N4O2.2BrH/c1-7-21-8-2-17(1)19-5-13-23-14-6-20-18-3-9-22(10-4-18)12-16-24-15-11-21;;/h1-4,7-10H,5-6,11-16H2;2*1H
InChIKeyGBJWRLKUEHEFGC-UHFFFAOYSA-N
XLogP-5.16
TPSA50.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.24
LogP ≤ 5-5.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide?
The IUPAC name of 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide (CID 118724731) is 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide.
What is the SMILES notation for 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide?
The canonical SMILES for 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide is [Br-].[Br-].c1c[n+]2ccc1NCCOCCNc1cc[n+](cc1)CCOCC2.
What is the InChIKey of 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide?
The InChIKey is GBJWRLKUEHEFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.2BrH/c1-7-21-8-2-17(1)19-5-13-23-14-6-20-18-3-9-22(10-4-18)12-16-24-15-11-21;;/h1-4,7-10H,5-6,11-16H2;2*1H.
What are the key properties of 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide?
4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide has a molecular weight of 490.24 g/mol, XLogP of -5.16, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dioxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide is sourced from PubChem (CID 118724731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).