2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide

C23H28Br2N4 — CID 118724719

IUPAC2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide
SMILES[Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)CCCCC[n+]1ccc(cc1)NC2
InChIInChI=1S/C23H26N4.2BrH/c1-2-11-26-13-7-22(8-14-26)24-18-20-5-4-6-21(17-20)19-25-23-9-15-27(12-3-1)16-10-23;;/h4-10,13-17H,1-3,11-12,18-19H2;2*1H
InChIKeyZPGSLHSDXGZTPV-UHFFFAOYSA-N
MW520.31 g/mol
LogP-2.32
Rot. Bonds

About 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide

2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide (PubChem CID 118724719) has the molecular formula C23H28Br2N4 and a molecular weight of 520.31 g/mol. Its IUPAC name is 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide.

Molecular Properties

Compound Name2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide
PubChem CID118724719
Molecular FormulaC23H28Br2N4
Molecular Weight520.31 g/mol
Exact Mass518.07
IUPAC Name2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide
SMILES[Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)CCCCC[n+]1ccc(cc1)NC2
InChIInChI=1S/C23H26N4.2BrH/c1-2-11-26-13-7-22(8-14-26)24-18-20-5-4-6-21(17-20)19-25-23-9-15-27(12-3-1)16-10-23;;/h4-10,13-17H,1-3,11-12,18-19H2;2*1H
InChIKeyZPGSLHSDXGZTPV-UHFFFAOYSA-N
XLogP-2.32
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.31
LogP ≤ 5-2.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide?
The IUPAC name of 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide (CID 118724719) is 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide.
What is the SMILES notation for 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide?
The canonical SMILES for 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide is [Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)CCCCC[n+]1ccc(cc1)NC2.
What is the InChIKey of 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide?
The InChIKey is ZPGSLHSDXGZTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4.2BrH/c1-2-11-26-13-7-22(8-14-26)24-18-20-5-4-6-21(17-20)19-25-23-9-15-27(12-3-1)16-10-23;;/h4-10,13-17H,1-3,11-12,18-19H2;2*1H.
What are the key properties of 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide?
2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide has a molecular weight of 520.31 g/mol, XLogP of -2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-diaza-14,20-diazoniatetracyclo[18.2.2.211,14.14,8]heptacosa-1(23),4(27),5,7,11,13,20(24),21,25-nonaene dibromide is sourced from PubChem (CID 118724719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).