7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione

C17H23N4O6+ — CID 20603787

IUPAC7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
SMILESO=C=NCCCCCCN1C(=O)OC(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C17H23N4O6/c22-12-18-9-5-1-2-6-10-20-15(24)21(17(26)27-16(20)25)11-7-3-4-8-14(21)19-13-23/h14H,1-11H2/q+1
InChIKeyQOMIISWOAIJCGO-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.63
Rot. Bonds8

About 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione

7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione (PubChem CID 20603787) has the molecular formula C17H23N4O6+ and a molecular weight of 379.39 g/mol. Its IUPAC name is 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione.

Molecular Properties

Compound Name7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
PubChem CID20603787
Molecular FormulaC17H23N4O6+
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
SMILESO=C=NCCCCCCN1C(=O)OC(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C17H23N4O6/c22-12-18-9-5-1-2-6-10-20-15(24)21(17(26)27-16(20)25)11-7-3-4-8-14(21)19-13-23/h14H,1-11H2/q+1
InChIKeyQOMIISWOAIJCGO-UHFFFAOYSA-N
XLogP2.63
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
The IUPAC name of 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione (CID 20603787) is 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione.
What is the SMILES notation for 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
The canonical SMILES for 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione is O=C=NCCCCCCN1C(=O)OC(=O)[N+]2(CCCCCC2N=C=O)C1=O.
What is the InChIKey of 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
The InChIKey is QOMIISWOAIJCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N4O6/c22-12-18-9-5-1-2-6-10-20-15(24)21(17(26)27-16(20)25)11-7-3-4-8-14(21)19-13-23/h14H,1-11H2/q+1.
What are the key properties of 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione has a molecular weight of 379.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione is sourced from PubChem (CID 20603787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).