2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene

C19H12N5+ — CID 20816065

IUPAC2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene
SMILESC1=C[N+]2=Cc3ccc4n3C35C2N1C=c1ccc(n13)=Cc1ccc-4n15
InChIInChI=1S/C19H12N5/c1-2-14-10-20-7-8-21-11-15-4-6-17-16-5-3-13-9-12(1)22(14)19(18(20)21,23(13)16)24(15)17/h1-11,18H/q+1
InChIKeyWPDJDLMWKNXUFE-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.23
Rot. Bonds

About 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene

2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene (PubChem CID 20816065) has the molecular formula C19H12N5+ and a molecular weight of 310.34 g/mol. Its IUPAC name is 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene.

Molecular Properties

Compound Name2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene
PubChem CID20816065
Molecular FormulaC19H12N5+
Molecular Weight310.34 g/mol
Exact Mass310.11
IUPAC Name2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene
SMILESC1=C[N+]2=Cc3ccc4n3C35C2N1C=c1ccc(n13)=Cc1ccc-4n15
InChIInChI=1S/C19H12N5/c1-2-14-10-20-7-8-21-11-15-4-6-17-16-5-3-13-9-12(1)22(14)19(18(20)21,23(13)16)24(15)17/h1-11,18H/q+1
InChIKeyWPDJDLMWKNXUFE-UHFFFAOYSA-N
XLogP0.23
TPSA21.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_H(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene?
The IUPAC name of 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene (CID 20816065) is 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene.
What is the SMILES notation for 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene?
The canonical SMILES for 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene is C1=C[N+]2=Cc3ccc4n3C35C2N1C=c1ccc(n13)=Cc1ccc-4n15.
What is the InChIKey of 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene?
The InChIKey is WPDJDLMWKNXUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N5/c1-2-14-10-20-7-8-21-11-15-4-6-17-16-5-3-13-9-12(1)22(14)19(18(20)21,23(13)16)24(15)17/h1-11,18H/q+1.
What are the key properties of 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene?
2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene has a molecular weight of 310.34 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11,22,23-tetraza-8-azoniaoctacyclo[11.9.1.11,8.02,6.03,21.016,23.018,22.011,24]tetracosa-3,5,7,9,12,14,16,18,20-nonaene is sourced from PubChem (CID 20816065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).