1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene

C37H72N2+2 — CID 162801506

IUPAC1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene
SMILESC1=CCCCCCC[NH+]2CCCC(CCCCCCCCCCCCC[NH+]3CCCC(CCCCCC1)C3)C2
InChIInChI=1S/C37H70N2/c1-2-6-10-14-18-22-30-38-32-25-29-37(35-38)27-21-17-13-9-5-3-7-11-15-19-23-31-39-33-24-28-36(34-39)26-20-16-12-8-4-1/h1-2,36-37H,3-35H2/p+2
InChIKeyRTRDZHXSCAHEAP-UHFFFAOYSA-P
MW545.00 g/mol
LogP8.12
Rot. Bonds

About 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene

1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene (PubChem CID 162801506) has the molecular formula C37H72N2+2 and a molecular weight of 545.00 g/mol. Its IUPAC name is 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene.

Molecular Properties

Compound Name1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene
PubChem CID162801506
Molecular FormulaC37H72N2+2
Molecular Weight545.00 g/mol
Exact Mass544.57
IUPAC Name1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene
SMILESC1=CCCCCCC[NH+]2CCCC(CCCCCCCCCCCCC[NH+]3CCCC(CCCCCC1)C3)C2
InChIInChI=1S/C37H70N2/c1-2-6-10-14-18-22-30-38-32-25-29-37(35-38)27-21-17-13-9-5-3-7-11-15-19-23-31-39-33-24-28-36(34-39)26-20-16-12-8-4-1/h1-2,36-37H,3-35H2/p+2
InChIKeyRTRDZHXSCAHEAP-UHFFFAOYSA-P
XLogP8.12
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene?
The IUPAC name of 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene (CID 162801506) is 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene.
What is the SMILES notation for 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene?
The canonical SMILES for 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene is C1=CCCCCCC[NH+]2CCCC(CCCCCCCCCCCCC[NH+]3CCCC(CCCCCC1)C3)C2.
What is the InChIKey of 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene?
The InChIKey is RTRDZHXSCAHEAP-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H70N2/c1-2-6-10-14-18-22-30-38-32-25-29-37(35-38)27-21-17-13-9-5-3-7-11-15-19-23-31-39-33-24-28-36(34-39)26-20-16-12-8-4-1/h1-2,36-37H,3-35H2/p+2.
What are the key properties of 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene?
1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene has a molecular weight of 545.00 g/mol, XLogP of 8.12, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,19-diazoniatricyclo[32.3.1.115,19]nonatriacont-26-ene is sourced from PubChem (CID 162801506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).