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
SMILES[Br-].[Br-].c1c[n+]2ccc1NCCOCCNc1cc[n+](cc1)CCCCC2
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
MW488.27 g/mol
LogP-4.01
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 488.27 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 Weight488.27 g/mol
Exact Mass486.06
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
SMILES[Br-].[Br-].c1c[n+]2ccc1NCCOCCNc1cc[n+](cc1)CCCCC2
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-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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Related Compounds

4-(2-(2-Pyridyl)ethyl)morpholine
CID 95909
N-[4-(4-Morpholinyl)phenyl]-4-pyridinemethanamine
CID 788565
1,1'-(Decane-1,10-diyl)bis[4-(octylamino)pyridinium] dichloride
CID 198481
[3-(Morpholin-4-yl)propyl][(pyridin-4-yl)methyl]amine
CID 3152148
Bis(4-pyridyl)amine
CID 225529
4-Morpholinopyridine
CID 4145413
Bivalent 4-Aminopyridine 12i
CID 12069891
Icl-ccic-0019
CID 44423477
(2-(Morpholin-4-yl)ethyl)(pyridin-4-ylmethyl)amine
CID 3152379
Bivalent 4-Aminopyridine 12j
CID 10472449
Bivalent 4-Aminopyridine 12f
CID 23645208
Bivalent 4-Aminopyridine 12g
CID 23645210

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 [Br-].[Br-].c1c[n+]2ccc1NCCOCCNc1cc[n+](cc1)CCCCC2.
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 488.27 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 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).