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

C19H28Br2N4O — CID 118724733

IUPAC4-oxa-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+]2ccc1NCCCCCNc1cc[n+](cc1)CCOCC2
InChIInChI=1S/C19H26N4O.2BrH/c1-2-8-20-18-4-10-22(11-5-18)14-16-24-17-15-23-12-6-19(7-13-23)21-9-3-1;;/h4-7,10-13H,1-3,8-9,14-17H2;2*1H
InChIKeyXILBMWKHHFNPRH-UHFFFAOYSA-N
MW488.27 g/mol
LogP-4.01
Rot. Bonds

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

4-oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide (PubChem CID 118724733) has the molecular formula C19H28Br2N4O and a molecular weight of 488.27 g/mol. Its IUPAC name is 4-oxa-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-oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide
PubChem CID118724733
Molecular FormulaC19H28Br2N4O
Molecular Weight488.27 g/mol
Exact Mass486.06
IUPAC Name4-oxa-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+]2ccc1NCCCCCNc1cc[n+](cc1)CCOCC2
InChIInChI=1S/C19H26N4O.2BrH/c1-2-8-20-18-4-10-22(11-5-18)14-16-24-17-15-23-12-6-19(7-13-23)21-9-3-1;;/h4-7,10-13H,1-3,8-9,14-17H2;2*1H
InChIKeyXILBMWKHHFNPRH-UHFFFAOYSA-N
XLogP-4.01
TPSA41.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.27
LogP ≤ 5-4.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-oxa-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-oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide (CID 118724733) is 4-oxa-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-oxa-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-oxa-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+]2ccc1NCCCCCNc1cc[n+](cc1)CCOCC2.
What is the InChIKey of 4-oxa-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 XILBMWKHHFNPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.2BrH/c1-2-8-20-18-4-10-22(11-5-18)14-16-24-17-15-23-12-6-19(7-13-23)21-9-3-1;;/h4-7,10-13H,1-3,8-9,14-17H2;2*1H.
What are the key properties of 4-oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide?
4-oxa-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 488.27 g/mol, XLogP of -4.01, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-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 118724733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).