25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene

C22H21BrN4+2 — CID 59164051

IUPAC25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene
SMILESBrc1c2cccc1Cn1cc[n+](c1)Cc1cccc(c1)C[n+]1ccn(c1)C2
InChIInChI=1S/C22H21BrN4/c23-22-20-5-2-6-21(22)15-27-10-8-25(17-27)13-19-4-1-3-18(11-19)12-24-7-9-26(14-20)16-24/h1-11,16-17H,12-15H2/q+2
InChIKeyGJLKKRGWMOHCRD-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.13
Rot. Bonds

About 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene

25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene (PubChem CID 59164051) has the molecular formula C22H21BrN4+2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene.

Molecular Properties

Compound Name25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene
PubChem CID59164051
Molecular FormulaC22H21BrN4+2
Molecular Weight421.34 g/mol
Exact Mass420.09
IUPAC Name25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene
SMILESBrc1c2cccc1Cn1cc[n+](c1)Cc1cccc(c1)C[n+]1ccn(c1)C2
InChIInChI=1S/C22H21BrN4/c23-22-20-5-2-6-21(22)15-27-10-8-25(17-27)13-19-4-1-3-18(11-19)12-24-7-9-26(14-20)16-24/h1-11,16-17H,12-15H2/q+2
InChIKeyGJLKKRGWMOHCRD-UHFFFAOYSA-N
XLogP3.13
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene?
The IUPAC name of 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene (CID 59164051) is 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene.
What is the SMILES notation for 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene?
The canonical SMILES for 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene is Brc1c2cccc1Cn1cc[n+](c1)Cc1cccc(c1)C[n+]1ccn(c1)C2.
What is the InChIKey of 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene?
The InChIKey is GJLKKRGWMOHCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4/c23-22-20-5-2-6-21(22)15-27-10-8-25(17-27)13-19-4-1-3-18(11-19)12-24-7-9-26(14-20)16-24/h1-11,16-17H,12-15H2/q+2.
What are the key properties of 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene?
25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene has a molecular weight of 421.34 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-bromo-6,14-diaza-3,17-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),3(26),4,8(25),9,11,15,17(24),19,21-decaene is sourced from PubChem (CID 59164051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).