3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene

C17H23N7+2 — CID 20816081

IUPAC3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene
SMILESC1=CN2CN1Cc1ccc([nH]1)C[N+]1=CC=[N+](CN3C=CN(C2)C3)C1
InChIInChI=1S/C17H22N7/c1-2-17-10-20-4-6-22(12-20)14-24-8-7-23(15-24)13-21-5-3-19(11-21)9-16(1)18-17/h1-8H,9-15H2/q+1/p+1
InChIKeyQAGHSIFBSQOVEI-UHFFFAOYSA-O
MW325.42 g/mol
LogP0.17
Rot. Bonds

About 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene

3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene (PubChem CID 20816081) has the molecular formula C17H23N7+2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene.

Molecular Properties

Compound Name3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene
PubChem CID20816081
Molecular FormulaC17H23N7+2
Molecular Weight325.42 g/mol
Exact Mass325.20
IUPAC Name3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene
SMILESC1=CN2CN1Cc1ccc([nH]1)C[N+]1=CC=[N+](CN3C=CN(C2)C3)C1
InChIInChI=1S/C17H22N7/c1-2-17-10-20-4-6-22(12-20)14-24-8-7-23(15-24)13-21-5-3-19(11-21)9-16(1)18-17/h1-8H,9-15H2/q+1/p+1
InChIKeyQAGHSIFBSQOVEI-UHFFFAOYSA-O
XLogP0.17
TPSA34.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene?
The IUPAC name of 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene (CID 20816081) is 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene.
What is the SMILES notation for 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene?
The canonical SMILES for 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene is C1=CN2CN1Cc1ccc([nH]1)C[N+]1=CC=[N+](CN3C=CN(C2)C3)C1.
What is the InChIKey of 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene?
The InChIKey is QAGHSIFBSQOVEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N7/c1-2-17-10-20-4-6-22(12-20)14-24-8-7-23(15-24)13-21-5-3-19(11-21)9-16(1)18-17/h1-8H,9-15H2/q+1/p+1.
What are the key properties of 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene?
3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene has a molecular weight of 325.42 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8,11,22-pentaza-1,18-diazoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),4,9,13,15,18-hexaene is sourced from PubChem (CID 20816081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).