(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid

C28H53N3O8Si — CID 154230302

About (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid

(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid (PubChem CID 154230302) has the molecular formula C28H53N3O8Si and a molecular weight of 587.83 g/mol. Its IUPAC name is (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid
• PubChem CID: 154230302
• Molecular Formula: C28H53N3O8Si
• Molecular Weight: 587.83 g/mol
• Exact Mass: 587.36
• IUPAC Name: (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid
• SMILES: CCO[Si](CCCOCC(CN1CCOCC1)N(CC1(C)CC(N=C=O)CC(C)(C)C1)C(=O)O)(OCC)OCC
• InChI: InChI=1S/C28H53N3O8Si/c1-7-37-40(38-8-2,39-9-3)16-10-13-36-20-25(19-30-11-14-35-15-12-30)31(26(33)34)22-28(6)18-24(29-23-32)17-27(4,5)21-28/h24-25H,7-22H2,1-6H3,(H,33,34)
• InChIKey: ATEIQXQCZHRTOL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 119.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.83
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid?

The IUPAC name of (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid (CID 154230302) is (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid.

What is the SMILES notation for (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid?

The canonical SMILES for (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid is CCO[Si](CCCOCC(CN1CCOCC1)N(CC1(C)CC(N=C=O)CC(C)(C)C1)C(=O)O)(OCC)OCC.

What is the InChIKey of (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid?

The InChIKey is ATEIQXQCZHRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N3O8Si/c1-7-37-40(38-8-2,39-9-3)16-10-13-36-20-25(19-30-11-14-35-15-12-30)31(26(33)34)22-28(6)18-24(29-23-32)17-27(4,5)21-28/h24-25H,7-22H2,1-6H3,(H,33,34).

What are the key properties of (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid?

(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid has a molecular weight of 587.83 g/mol, XLogP of 4.04, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-isocyanato-1,3,3-trimethylcyclohexyl)methyl-[1-morpholin-4-yl-3-(3-triethoxysilylpropoxy)propan-2-yl]carbamic acid is sourced from PubChem (CID 154230302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).