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

C24H35N6O6+ — CID 21131229

IUPAC7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
SMILESO=C=NCCCCCCN1C(=O)N(CCCCCCN=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C24H35N6O6/c31-18-25-13-7-1-3-9-15-28-22(34)29(16-10-4-2-8-14-26-19-32)24(36)30(23(28)35)17-11-5-6-12-21(30)27-20-33/h21H,1-17H2/q+1
InChIKeyUAPKVCQSPRBMFE-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.81
Rot. Bonds15

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

7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione (PubChem CID 21131229) has the molecular formula C24H35N6O6+ and a molecular weight of 503.58 g/mol. Its IUPAC name is 7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione.

Molecular Properties

Compound Name7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
PubChem CID21131229
Molecular FormulaC24H35N6O6+
Molecular Weight503.58 g/mol
Exact Mass503.26
IUPAC Name7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
SMILESO=C=NCCCCCCN1C(=O)N(CCCCCCN=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O
InChIInChI=1S/C24H35N6O6/c31-18-25-13-7-1-3-9-15-28-22(34)29(16-10-4-2-8-14-26-19-32)24(36)30(23(28)35)17-11-5-6-12-21(30)27-20-33/h21H,1-17H2/q+1
InChIKeyUAPKVCQSPRBMFE-UHFFFAOYSA-N
XLogP3.81
TPSA145.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.81
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 7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
The IUPAC name of 7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione (CID 21131229) is 7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione.
What is the SMILES notation for 7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
The canonical SMILES for 7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione is O=C=NCCCCCCN1C(=O)N(CCCCCCN=C=O)C(=O)[N+]2(CCCCCC2N=C=O)C1=O.
What is the InChIKey of 7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
The InChIKey is UAPKVCQSPRBMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N6O6/c31-18-25-13-7-1-3-9-15-28-22(34)29(16-10-4-2-8-14-26-19-32)24(36)30(23(28)35)17-11-5-6-12-21(30)27-20-33/h21H,1-17H2/q+1.
What are the key properties of 7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione?
7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione has a molecular weight of 503.58 g/mol, XLogP of 3.81, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione is sourced from PubChem (CID 21131229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).