20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene

C32H31N8+3 — CID 91173199

IUPAC20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene
SMILESCCn1nccc1-c1cccc(-c2ccnn2C)[n+]1Cc1c2cncc1-c1cccc[n+]1CC[n+]1ccccc1-2
InChIInChI=1S/C32H31N8/c1-3-40-32(14-16-35-40)31-12-8-11-30(29-13-15-34-36(29)2)39(31)23-26-24-21-33-22-25(26)28-10-5-7-18-38(28)20-19-37-17-6-4-9-27(24)37/h4-18,21-22H,3,19-20,23H2,1-2H3/q+3
InChIKeyOTEBGNFPMIYCBU-UHFFFAOYSA-N
MW527.66 g/mol
LogP3.62
Rot. Bonds5

About 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene

20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene (PubChem CID 91173199) has the molecular formula C32H31N8+3 and a molecular weight of 527.66 g/mol. Its IUPAC name is 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene.

Molecular Properties

Compound Name20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene
PubChem CID91173199
Molecular FormulaC32H31N8+3
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene
SMILESCCn1nccc1-c1cccc(-c2ccnn2C)[n+]1Cc1c2cncc1-c1cccc[n+]1CC[n+]1ccccc1-2
InChIInChI=1S/C32H31N8/c1-3-40-32(14-16-35-40)31-12-8-11-30(29-13-15-34-36(29)2)39(31)23-26-24-21-33-22-25(26)28-10-5-7-18-38(28)20-19-37-17-6-4-9-27(24)37/h4-18,21-22H,3,19-20,23H2,1-2H3/q+3
InChIKeyOTEBGNFPMIYCBU-UHFFFAOYSA-N
XLogP3.62
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene?
The IUPAC name of 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene (CID 91173199) is 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene.
What is the SMILES notation for 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene?
The canonical SMILES for 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene is CCn1nccc1-c1cccc(-c2ccnn2C)[n+]1Cc1c2cncc1-c1cccc[n+]1CC[n+]1ccccc1-2.
What is the InChIKey of 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene?
The InChIKey is OTEBGNFPMIYCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N8/c1-3-40-32(14-16-35-40)31-12-8-11-30(29-13-15-34-36(29)2)39(31)23-26-24-21-33-22-25(26)28-10-5-7-18-38(28)20-19-37-17-6-4-9-27(24)37/h4-18,21-22H,3,19-20,23H2,1-2H3/q+3.
What are the key properties of 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene?
20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene has a molecular weight of 527.66 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[[2-(2-ethylpyrazol-3-yl)-6-(2-methylpyrazol-3-yl)pyridin-1-ium-1-yl]methyl]-18-aza-7,10-diazoniatetracyclo[14.3.1.02,7.010,15]icosa-1(19),2,4,6,10,12,14,16(20),17-nonaene is sourced from PubChem (CID 91173199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).