[1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

C35H67N3O7Si — CID 140673230

IUPAC[1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCCCCC(CCC(=O)NCC(C)(C)CC[Si](OCC)(OCC)OCC)OC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1
InChIInChI=1S/C35H67N3O7Si/c1-10-14-15-16-17-18-30(45-32(41)37-27-35(9)24-29(38-28-39)23-34(7,8)25-35)19-20-31(40)36-26-33(5,6)21-22-46(42-11-2,43-12-3)44-13-4/h29-30H,10-27H2,1-9H3,(H,36,40)(H,37,41)
InChIKeyDZKAGGIAUTVJCS-UHFFFAOYSA-N
MW670.02 g/mol
LogP7.72
Rot. Bonds24

About [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate

[1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (PubChem CID 140673230) has the molecular formula C35H67N3O7Si and a molecular weight of 670.02 g/mol. Its IUPAC name is [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.

Molecular Properties

Compound Name[1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
PubChem CID140673230
Molecular FormulaC35H67N3O7Si
Molecular Weight670.02 g/mol
Exact Mass669.47
IUPAC Name[1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate
SMILESCCCCCCCC(CCC(=O)NCC(C)(C)CC[Si](OCC)(OCC)OCC)OC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1
InChIInChI=1S/C35H67N3O7Si/c1-10-14-15-16-17-18-30(45-32(41)37-27-35(9)24-29(38-28-39)23-34(7,8)25-35)19-20-31(40)36-26-33(5,6)21-22-46(42-11-2,43-12-3)44-13-4/h29-30H,10-27H2,1-9H3,(H,36,40)(H,37,41)
InChIKeyDZKAGGIAUTVJCS-UHFFFAOYSA-N
XLogP7.72
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.02
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The IUPAC name of [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate (CID 140673230) is [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate.
What is the SMILES notation for [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The canonical SMILES for [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is CCCCCCCC(CCC(=O)NCC(C)(C)CC[Si](OCC)(OCC)OCC)OC(=O)NCC1(C)CC(N=C=O)CC(C)(C)C1.
What is the InChIKey of [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
The InChIKey is DZKAGGIAUTVJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N3O7Si/c1-10-14-15-16-17-18-30(45-32(41)37-27-35(9)24-29(38-28-39)23-34(7,8)25-35)19-20-31(40)36-26-33(5,6)21-22-46(42-11-2,43-12-3)44-13-4/h29-30H,10-27H2,1-9H3,(H,36,40)(H,37,41).
What are the key properties of [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate?
[1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate has a molecular weight of 670.02 g/mol, XLogP of 7.72, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,2-dimethyl-4-triethoxysilylbutyl)amino]-1-oxoundecan-4-yl] N-[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]carbamate is sourced from PubChem (CID 140673230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).