6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione

C16H22N4O4+2 — CID 20603786

IUPAC6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione
SMILESO=C=NC1CCCCC[N+]12C(=O)[N+]1(CCCCCC1N=C=O)C2=O
InChIInChI=1S/C16H22N4O4/c21-11-17-13-7-3-1-5-9-19(13)15(23)20(16(19)24)10-6-2-4-8-14(20)18-12-22/h13-14H,1-10H2/q+2
InChIKeyBGELSEPNZVJIPW-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.35
Rot. Bonds2

About 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione

6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione (PubChem CID 20603786) has the molecular formula C16H22N4O4+2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione.

Molecular Properties

Compound Name6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione
PubChem CID20603786
Molecular FormulaC16H22N4O4+2
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione
SMILESO=C=NC1CCCCC[N+]12C(=O)[N+]1(CCCCCC1N=C=O)C2=O
InChIInChI=1S/C16H22N4O4/c21-11-17-13-7-3-1-5-9-19(13)15(23)20(16(19)24)10-6-2-4-8-14(20)18-12-22/h13-14H,1-10H2/q+2
InChIKeyBGELSEPNZVJIPW-UHFFFAOYSA-N
XLogP2.35
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione?
The IUPAC name of 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione (CID 20603786) is 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione.
What is the SMILES notation for 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione?
The canonical SMILES for 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione is O=C=NC1CCCCC[N+]12C(=O)[N+]1(CCCCCC1N=C=O)C2=O.
What is the InChIKey of 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione?
The InChIKey is BGELSEPNZVJIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c21-11-17-13-7-3-1-5-9-19(13)15(23)20(16(19)24)10-6-2-4-8-14(20)18-12-22/h13-14H,1-10H2/q+2.
What are the key properties of 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione?
6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione has a molecular weight of 334.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-diisocyanato-7,9-diazoniadispiro[6.1.69.17]hexadecane-8,16-dione is sourced from PubChem (CID 20603786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).