14-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 118724729

IUPAC14-oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide
SMILESC1CC[N+]2=CC=C(C=C2)NCCOCCNC3=CC=[N+](CC1)C=C3.[Br-].[Br-]
InChIInChI=1S/C19H26N4O.2BrH/c1-2-10-22-12-4-18(5-13-22)20-8-16-24-17-9-21-19-6-14-23(11-3-1)15-7-19;;/h4-7,12-15H,1-3,8-11,16-17H2;2*1H
InChIKeyQIHJHPQZCGPOCC-UHFFFAOYSA-N
MW488.30 g/mol
LogP—
Rot. Bonds

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

14-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 118724729) has the molecular formula C19H28Br2N4O and a molecular weight of 488.30 g/mol. Its IUPAC name is 14-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 Name14-Oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide
PubChem CID118724729
Molecular FormulaC19H28Br2N4O
Molecular Weight488.30 g/mol
Exact Mass488.06
IUPAC Name14-oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide
SMILESC1CC[N+]2=CC=C(C=C2)NCCOCCNC3=CC=[N+](CC1)C=C3.[Br-].[Br-]
InChIInChI=1S/C19H26N4O.2BrH/c1-2-10-22-12-4-18(5-13-22)20-8-16-24-17-9-21-19-6-14-23(11-3-1)15-7-19;;/h4-7,12-15H,1-3,8-11,16-17H2;2*1H
InChIKeyQIHJHPQZCGPOCC-UHFFFAOYSA-N
XLogP—
TPSA41.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity295

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 14-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 14-Oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide (CID 118724729) is 14-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 14-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 14-Oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide is C1CC[N+]2=CC=C(C=C2)NCCOCCNC3=CC=[N+](CC1)C=C3.[Br-].[Br-].
What is the InChIKey of 14-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 QIHJHPQZCGPOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.2BrH/c1-2-10-22-12-4-18(5-13-22)20-8-16-24-17-9-21-19-6-14-23(11-3-1)15-7-19;;/h4-7,12-15H,1-3,8-11,16-17H2;2*1H.
What are the key properties of 14-Oxa-11,17-diaza-1,7-diazoniatricyclo[16.2.2.27,10]tetracosa-1(21),7,9,18(22),19,23-hexaene dibromide?
14-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 488.30 g/mol, XLogP of not available, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-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 118724729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).