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

C24H37N5O5+2 — CID 58756257

IUPAC17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione
SMILESCCCCCCCN1C(=O)[N+]2(CCCCCC2N=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C24H37N5O5/c1-2-3-4-5-10-15-27-22(32)28(16-11-6-8-13-20(28)25-18-30)24(34)29(23(27)33)17-12-7-9-14-21(29)26-19-31/h20-21H,2-17H2,1H3/q+2
InChIKeyAOQAJLWGZITILF-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.74
Rot. Bonds8

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

17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione (PubChem CID 58756257) has the molecular formula C24H37N5O5+2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione.

Molecular Properties

Compound Name17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione
PubChem CID58756257
Molecular FormulaC24H37N5O5+2
Molecular Weight475.59 g/mol
Exact Mass475.28
IUPAC Name17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione
SMILESCCCCCCCN1C(=O)[N+]2(CCCCCC2N=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C24H37N5O5/c1-2-3-4-5-10-15-27-22(32)28(16-11-6-8-13-20(28)25-18-30)24(34)29(23(27)33)17-12-7-9-14-21(29)26-19-31/h20-21H,2-17H2,1H3/q+2
InChIKeyAOQAJLWGZITILF-UHFFFAOYSA-N
XLogP4.74
TPSA113.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione?
The IUPAC name of 17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione (CID 58756257) is 17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione.
What is the SMILES notation for 17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione?
The canonical SMILES for 17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione is CCCCCCCN1C(=O)[N+]2(CCCCCC2N=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O.
What is the InChIKey of 17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione?
The InChIKey is AOQAJLWGZITILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O5/c1-2-3-4-5-10-15-27-22(32)28(16-11-6-8-13-20(28)25-18-30)24(34)29(23(27)33)17-12-7-9-14-21(29)26-19-31/h20-21H,2-17H2,1H3/q+2.
What are the key properties of 17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione?
17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione has a molecular weight of 475.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-heptyl-6,10-diisocyanato-17-aza-7,9-diazoniadispiro[6.1.69.37]octadecane-8,16,18-trione is sourced from PubChem (CID 58756257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).