6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate

C49H76N10O11 — CID 157477355

IUPAC6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate
SMILESN#COCCCCCCN(C(=O)CCCCCCCN=C=O)C(=O)CCCCCCCN=C=O.N#COCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C25H40N4O5.C24H36N6O6/c26-21-34-20-14-8-7-13-19-29(24(32)15-9-3-1-5-11-17-27-22-30)25(33)16-10-4-2-6-12-18-28-23-31;25-19-36-18-12-6-5-11-17-30-23(34)28(15-9-3-1-7-13-26-20-31)22(33)29(24(30)35)16-10-4-2-8-14-27-21-32/h1-20H2;1-18H2
InChIKeyBVTGIXFHFMFNEC-UHFFFAOYSA-N
MW981.21 g/mol
LogP6.77
Rot. Bonds44

About 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate

6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate (PubChem CID 157477355) has the molecular formula C49H76N10O11 and a molecular weight of 981.21 g/mol. Its IUPAC name is 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate.

Molecular Properties

Compound Name6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate
PubChem CID157477355
Molecular FormulaC49H76N10O11
Molecular Weight981.21 g/mol
Exact Mass980.57
IUPAC Name6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate
SMILESN#COCCCCCCN(C(=O)CCCCCCCN=C=O)C(=O)CCCCCCCN=C=O.N#COCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C25H40N4O5.C24H36N6O6/c26-21-34-20-14-8-7-13-19-29(24(32)15-9-3-1-5-11-17-27-22-30)25(33)16-10-4-2-6-12-18-28-23-31;25-19-36-18-12-6-5-11-17-30-23(34)28(15-9-3-1-7-13-26-20-31)22(33)29(24(30)35)16-10-4-2-8-14-27-21-32/h1-20H2;1-18H2
InChIKeyBVTGIXFHFMFNEC-UHFFFAOYSA-N
XLogP6.77
TPSA287.14 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.21
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

6-[3-(6-cyanatohexyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate
CID 156532615
6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3-(6-isocyanatohexyl)-2,4,6-trioxo-5-[6-[(2-oxo-1,3-dioxolane-4-carbonyl)amino]hexyl]-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid
CID 160655107
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
CID 159358632
2-methoxyethyl 2-[4-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butylamino]acetate
CID 90442034
2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101060676
6-[(2E)-2-[[4-cyanatobutyl(methyl)amino]methylidene]-5-(6-isocyanatohexyl)-4,6-dioxooxan-3-yl]hexyl cyanate
CID 159778192
1,11-diisocyanatoundecan-6-one
CID 102249714
3,5-bis(6-isocyanatohexyl)-6-(6-isocyanatohexylimino)-1,3,5-oxadiazinane-2,4-dione
CID 22641207
19-isocyanatononadecanoic acid
CID 87686800
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
1,3-bis(6-cyanohexyl)-1-(6-isocyanatohexylcarbamoyl)urea
CID 88951676
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate?
The IUPAC name of 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate (CID 157477355) is 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate.
What is the SMILES notation for 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate?
The canonical SMILES for 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate is N#COCCCCCCN(C(=O)CCCCCCCN=C=O)C(=O)CCCCCCCN=C=O.N#COCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.
What is the InChIKey of 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate?
The InChIKey is BVTGIXFHFMFNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5.C24H36N6O6/c26-21-34-20-14-8-7-13-19-29(24(32)15-9-3-1-5-11-17-27-22-30)25(33)16-10-4-2-6-12-18-28-23-31;25-19-36-18-12-6-5-11-17-30-23(34)28(15-9-3-1-7-13-26-20-31)22(33)29(24(30)35)16-10-4-2-8-14-27-21-32/h1-20H2;1-18H2.
What are the key properties of 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate?
6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate has a molecular weight of 981.21 g/mol, XLogP of 6.77, 44 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;6-[bis(8-isocyanatooctanoyl)amino]hexyl cyanate is sourced from PubChem (CID 157477355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).