6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione

C24H34N6O6+2 — CID 22892424

IUPAC6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione
SMILESO=C=NCCCCCCN1C(=O)[N+]2(CCCCCC2N=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C24H34N6O6/c31-17-25-13-7-1-2-8-14-28-22(34)29(15-9-3-5-11-20(29)26-18-32)24(36)30(23(28)35)16-10-4-6-12-21(30)27-19-33/h20-21H,1-16H2/q+2
InChIKeyZQUKLLCNOBXAPP-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.66
Rot. Bonds9

About 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione

6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione (PubChem CID 22892424) has the molecular formula C24H34N6O6+2 and a molecular weight of 502.57 g/mol. Its IUPAC name is 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione.

Molecular Properties

Compound Name6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione
PubChem CID22892424
Molecular FormulaC24H34N6O6+2
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione
SMILESO=C=NCCCCCCN1C(=O)[N+]2(CCCCCC2N=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C24H34N6O6/c31-17-25-13-7-1-2-8-14-28-22(34)29(15-9-3-5-11-20(29)26-18-32)24(36)30(23(28)35)16-10-4-6-12-21(30)27-19-33/h20-21H,1-16H2/q+2
InChIKeyZQUKLLCNOBXAPP-UHFFFAOYSA-N
XLogP3.66
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione?
The IUPAC name of 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione (CID 22892424) is 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione.
What is the SMILES notation for 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione?
The canonical SMILES for 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione is O=C=NCCCCCCN1C(=O)[N+]2(CCCCCC2N=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O.
What is the InChIKey of 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione?
The InChIKey is ZQUKLLCNOBXAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6/c31-17-25-13-7-1-2-8-14-28-22(34)29(15-9-3-5-11-20(29)26-18-32)24(36)30(23(28)35)16-10-4-6-12-21(30)27-19-33/h20-21H,1-16H2/q+2.
What are the key properties of 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione?
6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione has a molecular weight of 502.57 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-diisocyanato-17-(6-isocyanatohexyl)-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione is sourced from PubChem (CID 22892424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).