1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione

C19H26N6O6 — CID 20697109

IUPAC1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C19H26N6O6/c26-14-20-9-5-1-3-7-11-23-17(29)24(12-8-4-2-6-10-21-15-27)19(31)25(18(23)30)13-22-16-28/h1-13H2
InChIKeyQVDVLLCRVIZQPV-UHFFFAOYSA-N
MW434.45 g/mol
LogP0.26
Rot. Bonds16

About 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione

1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 20697109) has the molecular formula C19H26N6O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID20697109
Molecular FormulaC19H26N6O6
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Name1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CN=C=O)c1=O
InChIInChI=1S/C19H26N6O6/c26-14-20-9-5-1-3-7-11-23-17(29)24(12-8-4-2-6-10-21-15-27)19(31)25(18(23)30)13-22-16-28/h1-13H2
InChIKeyQVDVLLCRVIZQPV-UHFFFAOYSA-N
XLogP0.26
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

Tris(6-isocyanatohexyl)isocyanurate
CID 77411
2H-1,3,5-Oxadiazine-2,4,6(3H,5H)-trione, 3,5-bis(6-isocyanatohexyl)-
CID 170876
1,3-Bis(6-isocyanatohexyl)-1,3-diazetidine-2,4-dione
CID 90132
1,3,5-Trihexyl-1,3,5-triazinane-2,4,6-trione
CID 14532049
1-(1,6-Diisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
CID 57065926
1,3,5-Tripentyl-1,3,5-triazinane-2,4,6-trione
CID 12405268
1-(6-Isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
CID 18461959
1-(6,6,6-Triisocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
CID 19609599
1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazine
CID 20239270
7-Isocyanato-4-(6-isocyanatohexyl)-2-oxa-4-aza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
CID 20603787
7-Isocyanato-2,4-bis(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
CID 21131229
2-Heptyl-7-isocyanato-4-(6-isocyanatohexyl)-2,4-diaza-6-azoniaspiro[5.6]dodecane-1,3,5-trione
CID 21339210

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione (CID 20697109) is 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CN=C=O)c1=O.
What is the InChIKey of 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QVDVLLCRVIZQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O6/c26-14-20-9-5-1-3-7-11-23-17(29)24(12-8-4-2-6-10-21-15-27)19(31)25(18(23)30)13-22-16-28/h1-13H2.
What are the key properties of 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 434.45 g/mol, XLogP of 0.26, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6-isocyanatohexyl)-5-(isocyanatomethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 20697109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).