1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione

C62H94N12O10 — CID 161116454

IUPAC1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC=C=NC1CC(C)(C)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c2=O)C1.C=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C37H56N6O5.C25H38N6O5/c1-11-38-26-12-32(2,3)18-35(8,15-26)21-41-29(46)42(22-36(9)16-27(39-24-44)13-33(4,5)19-36)31(48)43(30(41)47)23-37(10)17-28(40-25-45)14-34(6,7)20-37;1-2-26-15-9-3-6-12-18-29-23(34)30(19-13-7-4-10-16-27-21-32)25(36)31(24(29)35)20-14-8-5-11-17-28-22-33/h26-28H,1,12-23H2,2-10H3;1,3-20H2
InChIKeyUKJOQIFZBJGZNC-UHFFFAOYSA-N
MW1167.51 g/mol
LogP7.83
Rot. Bonds30

About 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione

1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 161116454) has the molecular formula C62H94N12O10 and a molecular weight of 1167.51 g/mol. Its IUPAC name is 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID161116454
Molecular FormulaC62H94N12O10
Molecular Weight1167.51 g/mol
Exact Mass1166.72
IUPAC Name1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC=C=NC1CC(C)(C)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c2=O)C1.C=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O
InChIInChI=1S/C37H56N6O5.C25H38N6O5/c1-11-38-26-12-32(2,3)18-35(8,15-26)21-41-29(46)42(22-36(9)16-27(39-24-44)13-33(4,5)19-36)31(48)43(30(41)47)23-37(10)17-28(40-25-45)14-34(6,7)20-37;1-2-26-15-9-3-6-12-18-29-23(34)30(19-13-7-4-10-16-27-21-32)25(36)31(24(29)35)20-14-8-5-11-17-28-22-33/h26-28H,1,12-23H2,2-10H3;1,3-20H2
InChIKeyUKJOQIFZBJGZNC-UHFFFAOYSA-N
XLogP7.83
TPSA274.44 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.51
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

Analyze 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 161116454) is 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione is C=C=NC1CC(C)(C)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c2=O)C1.C=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O.
What is the InChIKey of 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UKJOQIFZBJGZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N6O5.C25H38N6O5/c1-11-38-26-12-32(2,3)18-35(8,15-26)21-41-29(46)42(22-36(9)16-27(39-24-44)13-33(4,5)19-36)31(48)43(30(41)47)23-37(10)17-28(40-25-45)14-34(6,7)20-37;1-2-26-15-9-3-6-12-18-29-23(34)30(19-13-7-4-10-16-27-21-32)25(36)31(24(29)35)20-14-8-5-11-17-28-22-33/h26-28H,1,12-23H2,2-10H3;1,3-20H2.
What are the key properties of 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione?
1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1167.51 g/mol, XLogP of 7.83, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(ethenylideneamino)hexyl]-3,5-bis(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione;1-[[5-(ethenylideneamino)-1,3,3-trimethylcyclohexyl]methyl]-3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 161116454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).