16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C21H18N5+ — CID 15195254

IUPAC16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)C1CC(c3ccn[nH]3)(c3ccn[nH]3)C2c2cccc[n+]21
InChIInChI=1S/C21H18N5/c1-2-6-15-14(5-1)17-13-21(18-8-10-22-24-18,19-9-11-23-25-19)20(15)16-7-3-4-12-26(16)17/h1-12,17,20H,13H2,(H,22,24)(H,23,25)/q+1
InChIKeyIVOFFAKJHVLAMO-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.85
Rot. Bonds2

About 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 15195254) has the molecular formula C21H18N5+ and a molecular weight of 340.41 g/mol. Its IUPAC name is 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID15195254
Molecular FormulaC21H18N5+
Molecular Weight340.41 g/mol
Exact Mass340.16
IUPAC Name16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESc1ccc2c(c1)C1CC(c3ccn[nH]3)(c3ccn[nH]3)C2c2cccc[n+]21
InChIInChI=1S/C21H18N5/c1-2-6-15-14(5-1)17-13-21(18-8-10-22-24-18,19-9-11-23-25-19)20(15)16-7-3-4-12-26(16)17/h1-12,17,20H,13H2,(H,22,24)(H,23,25)/q+1
InChIKeyIVOFFAKJHVLAMO-UHFFFAOYSA-N
XLogP2.85
TPSA61.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 15195254) is 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is c1ccc2c(c1)C1CC(c3ccn[nH]3)(c3ccn[nH]3)C2c2cccc[n+]21.
What is the InChIKey of 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is IVOFFAKJHVLAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N5/c1-2-6-15-14(5-1)17-13-21(18-8-10-22-24-18,19-9-11-23-25-19)20(15)16-7-3-4-12-26(16)17/h1-12,17,20H,13H2,(H,22,24)(H,23,25)/q+1.
What are the key properties of 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 340.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 15195254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).