12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide

C26H26Br2N4 — CID 10370410

IUPAC12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide
SMILES[Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2
InChIInChI=1S/C26H24N4.2BrH/c1-2-23-16-24(3-1)18-28-26-10-14-30(15-11-26)20-22-6-4-21(5-7-22)19-29-12-8-25(9-13-29)27-17-23;;/h1-16H,17-20H2;2*1H
InChIKeyZCKASIQCBRPNMH-UHFFFAOYSA-N
MW554.33 g/mol
LogP-2.10
Rot. Bonds

About 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide

12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide (PubChem CID 10370410) has the molecular formula C26H26Br2N4 and a molecular weight of 554.33 g/mol. Its IUPAC name is 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide.

Molecular Properties

Compound Name12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide
PubChem CID10370410
Molecular FormulaC26H26Br2N4
Molecular Weight554.33 g/mol
Exact Mass552.05
IUPAC Name12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide
SMILES[Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2
InChIInChI=1S/C26H24N4.2BrH/c1-2-23-16-24(3-1)18-28-26-10-14-30(15-11-26)20-22-6-4-21(5-7-22)19-29-12-8-25(9-13-29)27-17-23;;/h1-16H,17-20H2;2*1H
InChIKeyZCKASIQCBRPNMH-UHFFFAOYSA-N
XLogP-2.10
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.33
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide?
The IUPAC name of 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide (CID 10370410) is 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide.
What is the SMILES notation for 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide?
The canonical SMILES for 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide is [Br-].[Br-].c1cc2cc(c1)CNc1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)NC2.
What is the InChIKey of 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide?
The InChIKey is ZCKASIQCBRPNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4.2BrH/c1-2-23-16-24(3-1)18-28-26-10-14-30(15-11-26)20-22-6-4-21(5-7-22)19-29-12-8-25(9-13-29)27-17-23;;/h1-16H,17-20H2;2*1H.
What are the key properties of 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide?
12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide has a molecular weight of 554.33 g/mol, XLogP of -2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,20-diaza-1,8-diazoniapentacyclo[19.2.2.23,6.28,11.114,18]triaconta-1(23),3(30),4,6(29),8(28),9,11(27),14,16,18(26),21,24-dodecaene dibromide is sourced from PubChem (CID 10370410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).