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

C21H18ClN5 — CID 15195253

IUPAC16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
SMILES[Cl-].c1ccc2c(c1)C1CC(c3ccn[nH]3)(c3ccn[nH]3)C2c2cccc[n+]21
InChIInChI=1S/C21H18N5.ClH/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);1H/q+1;/p-1
InChIKeyKUZPFTUGTKPCFQ-UHFFFAOYSA-M
MW375.86 g/mol
LogP-0.15
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 chloride

16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride (PubChem CID 15195253) has the molecular formula C21H18ClN5 and a molecular weight of 375.86 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 chloride.

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 chloride
PubChem CID15195253
Molecular FormulaC21H18ClN5
Molecular Weight375.86 g/mol
Exact Mass375.13
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 chloride
SMILES[Cl-].c1ccc2c(c1)C1CC(c3ccn[nH]3)(c3ccn[nH]3)C2c2cccc[n+]21
InChIInChI=1S/C21H18N5.ClH/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);1H/q+1;/p-1
InChIKeyKUZPFTUGTKPCFQ-UHFFFAOYSA-M
XLogP-0.15
TPSA61.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 5-0.15
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 chloride?
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 chloride (CID 15195253) 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 chloride.
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 chloride?
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 chloride is [Cl-].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 chloride?
The InChIKey is KUZPFTUGTKPCFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N5.ClH/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);1H/q+1;/p-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 chloride?
16,16-bis(1H-pyrazol-5-yl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride has a molecular weight of 375.86 g/mol, XLogP of -0.15, 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 chloride is sourced from PubChem (CID 15195253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).