6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione

C24H33N6O6+3 — CID 20609498

IUPAC6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione
SMILESO=C=NC1CCCCC[N+]12C(=O)[N+]1(CCCCCC1N=C=O)C(=O)[N+]1(CCCCCC1N=C=O)C2=O
InChIInChI=1S/C24H33N6O6/c31-16-25-19-10-4-1-7-13-28(19)22(34)29(14-8-2-5-11-20(29)26-17-32)24(36)30(23(28)35)15-9-3-6-12-21(30)27-18-33/h19-21H,1-15H2/q+3
InChIKeyQFFJUMPARAQIGE-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.52
Rot. Bonds3

About 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione

6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione (PubChem CID 20609498) has the molecular formula C24H33N6O6+3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione.

Molecular Properties

Compound Name6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione
PubChem CID20609498
Molecular FormulaC24H33N6O6+3
Molecular Weight501.56 g/mol
Exact Mass501.24
IUPAC Name6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione
SMILESO=C=NC1CCCCC[N+]12C(=O)[N+]1(CCCCCC1N=C=O)C(=O)[N+]1(CCCCCC1N=C=O)C2=O
InChIInChI=1S/C24H33N6O6/c31-16-25-19-10-4-1-7-13-28(19)22(34)29(14-8-2-5-11-20(29)26-17-32)24(36)30(23(28)35)15-9-3-6-12-21(30)27-18-33/h19-21H,1-15H2/q+3
InChIKeyQFFJUMPARAQIGE-UHFFFAOYSA-N
XLogP3.52
TPSA139.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione?
The IUPAC name of 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione (CID 20609498) is 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione.
What is the SMILES notation for 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione?
The canonical SMILES for 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione is O=C=NC1CCCCC[N+]12C(=O)[N+]1(CCCCCC1N=C=O)C(=O)[N+]1(CCCCCC1N=C=O)C2=O.
What is the InChIKey of 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione?
The InChIKey is QFFJUMPARAQIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N6O6/c31-16-25-19-10-4-1-7-13-28(19)22(34)29(14-8-2-5-11-20(29)26-17-32)24(36)30(23(28)35)15-9-3-6-12-21(30)27-18-33/h19-21H,1-15H2/q+3.
What are the key properties of 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione?
6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione has a molecular weight of 501.56 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,23-triisocyanato-7,9,17-triazoniatrispiro[6.1.69.1.617.17]tetracosane-8,16,24-trione is sourced from PubChem (CID 20609498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).