6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid

C55H80N12O20 — CID 159479777

IUPAC6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid
SMILESN#COCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.O=C1OCC(C(=O)O)O1.O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCNC(=O)C2COC(=O)O2)c1=O
InChIInChI=1S/C27H40N6O9.C24H36N6O6.C4H4O5/c34-20-28-13-7-1-4-10-16-31-24(37)32(17-11-5-2-8-14-29-21-35)26(39)33(25(31)38)18-12-6-3-9-15-30-23(36)22-19-41-27(40)42-22;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;5-3(6)2-1-8-4(7)9-2/h22H,1-19H2,(H,30,36);1-18H2;2H,1H2,(H,5,6)
InChIKeyLWVVPPMZHNQGMV-UHFFFAOYSA-N
MW1229.31 g/mol
LogP2.80
Rot. Bonds44

About 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid

6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid (PubChem CID 159479777) has the molecular formula C55H80N12O20 and a molecular weight of 1229.31 g/mol. Its IUPAC name is 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid
PubChem CID159479777
Molecular FormulaC55H80N12O20
Molecular Weight1229.31 g/mol
Exact Mass1228.56
IUPAC Name6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid
SMILESN#COCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.O=C1OCC(C(=O)O)O1.O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCNC(=O)C2COC(=O)O2)c1=O
InChIInChI=1S/C27H40N6O9.C24H36N6O6.C4H4O5/c34-20-28-13-7-1-4-10-16-31-24(37)32(17-11-5-2-8-14-29-21-35)26(39)33(25(31)38)18-12-6-3-9-15-30-23(36)22-19-41-27(40)42-22;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;5-3(6)2-1-8-4(7)9-2/h22H,1-19H2,(H,30,36);1-18H2;2H,1H2,(H,5,6)
InChIKeyLWVVPPMZHNQGMV-UHFFFAOYSA-N
XLogP2.80
TPSA420.20 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds44
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

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'}

Analyze 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid with MolForge

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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;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid (CID 159479777) is 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid is N#COCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.O=C1OCC(C(=O)O)O1.O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCNC(=O)C2COC(=O)O2)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;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid?
The InChIKey is LWVVPPMZHNQGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O9.C24H36N6O6.C4H4O5/c34-20-28-13-7-1-4-10-16-31-24(37)32(17-11-5-2-8-14-29-21-35)26(39)33(25(31)38)18-12-6-3-9-15-30-23(36)22-19-41-27(40)42-22;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;5-3(6)2-1-8-4(7)9-2/h22H,1-19H2,(H,30,36);1-18H2;2H,1H2,(H,5,6).
What are the key properties of 6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid?
6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl cyanate;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid has a molecular weight of 1229.31 g/mol, XLogP of 2.80, 44 rotatable bonds, 2 hydrogen bond donors, and 30 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;N-[6-[3,5-bis(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]-2-oxo-1,3-dioxolane-4-carboxamide;2-oxo-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 159479777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).