19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride

C25H25Cl2N5O — CID 10939788

IUPAC19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride
SMILES[Cl-].[Cl-].c1cc2nc(c1)C[n+]1cn(c3ccccc31)CCOCCn1c[n+](c3ccccc31)C2
InChIInChI=1S/C25H25N5O.2ClH/c1-3-10-24-22(8-1)27-12-14-31-15-13-28-19-30(25-11-4-2-9-23(25)28)17-21-7-5-6-20(26-21)16-29(24)18-27;;/h1-11,18-19H,12-17H2;2*1H/q+2;;/p-2
InChIKeyPEDSKPGBRPVSPM-UHFFFAOYSA-L
MW482.42 g/mol
LogP-3.30
Rot. Bonds

About 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride

19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride (PubChem CID 10939788) has the molecular formula C25H25Cl2N5O and a molecular weight of 482.42 g/mol. Its IUPAC name is 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride.

Molecular Properties

Compound Name19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride
PubChem CID10939788
Molecular FormulaC25H25Cl2N5O
Molecular Weight482.42 g/mol
Exact Mass481.14
IUPAC Name19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride
SMILES[Cl-].[Cl-].c1cc2nc(c1)C[n+]1cn(c3ccccc31)CCOCCn1c[n+](c3ccccc31)C2
InChIInChI=1S/C25H25N5O.2ClH/c1-3-10-24-22(8-1)27-12-14-31-15-13-28-19-30(25-11-4-2-9-23(25)28)17-21-7-5-6-20(26-21)16-29(24)18-27;;/h1-11,18-19H,12-17H2;2*1H/q+2;;/p-2
InChIKeyPEDSKPGBRPVSPM-UHFFFAOYSA-L
XLogP-3.30
TPSA39.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 5-3.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride with MolForge

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Related Compounds

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CID 11692917
4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene
CID 11412067
31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide
CID 11028381
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CID 11228494
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CID 139245965
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CID 10982189
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2-morpholin-4-yl-N-(2-morpholin-4-ylphenyl)pyrimidin-4-amine
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4-[3-(2-pyrazol-1-ylphenyl)propyl]morpholine
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1-tert-butyl-3-[6-(3-tert-butylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium
CID 102259183
17,20-dioxa-4,14,23-triazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8,10,12,24,26,28-nonaene-3,5-dione
CID 10275064

Frequently Asked Questions

What is the IUPAC name of 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride?
The IUPAC name of 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride (CID 10939788) is 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride.
What is the SMILES notation for 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride?
The canonical SMILES for 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride is [Cl-].[Cl-].c1cc2nc(c1)C[n+]1cn(c3ccccc31)CCOCCn1c[n+](c3ccccc31)C2.
What is the InChIKey of 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride?
The InChIKey is PEDSKPGBRPVSPM-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25N5O.2ClH/c1-3-10-24-22(8-1)27-12-14-31-15-13-28-19-30(25-11-4-2-9-23(25)28)17-21-7-5-6-20(26-21)16-29(24)18-27;;/h1-11,18-19H,12-17H2;2*1H/q+2;;/p-2.
What are the key properties of 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride?
19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride has a molecular weight of 482.42 g/mol, XLogP of -3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-oxa-16,22,31-triaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dichloride is sourced from PubChem (CID 10939788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).