3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate

C44H91N3O16Si3 — CID 158945249

IUPAC3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate
SMILESCCO[Si](CCCOC(=O)CCCCCCCN(C(=O)NCCCCCCNC(=O)OCCC[Si](OCC)(OCC)OCC)C(=O)OCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C44H91N3O16Si3/c1-10-55-64(56-11-2,57-12-3)38-28-35-52-41(48)31-24-20-19-23-27-34-47(44(51)54-37-30-40-66(61-16-7,62-17-8)63-18-9)42(49)45-32-25-21-22-26-33-46-43(50)53-36-29-39-65(58-13-4,59-14-5)60-15-6/h10-40H2,1-9H3,(H,45,49)(H,46,50)
InChIKeyAAZPWECPAKMUEA-UHFFFAOYSA-N
MW1002.47 g/mol
LogP8.62
Rot. Bonds45

About 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate

3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate (PubChem CID 158945249) has the molecular formula C44H91N3O16Si3 and a molecular weight of 1002.47 g/mol. Its IUPAC name is 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate.

Molecular Properties

Compound Name3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate
PubChem CID158945249
Molecular FormulaC44H91N3O16Si3
Molecular Weight1002.47 g/mol
Exact Mass1001.57
IUPAC Name3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate
SMILESCCO[Si](CCCOC(=O)CCCCCCCN(C(=O)NCCCCCCNC(=O)OCCC[Si](OCC)(OCC)OCC)C(=O)OCCC[Si](OCC)(OCC)OCC)(OCC)OCC
InChIInChI=1S/C44H91N3O16Si3/c1-10-55-64(56-11-2,57-12-3)38-28-35-52-41(48)31-24-20-19-23-27-34-47(44(51)54-37-30-40-66(61-16-7,62-17-8)63-18-9)42(49)45-32-25-21-22-26-33-46-43(50)53-36-29-39-65(58-13-4,59-14-5)60-15-6/h10-40H2,1-9H3,(H,45,49)(H,46,50)
InChIKeyAAZPWECPAKMUEA-UHFFFAOYSA-N
XLogP8.62
TPSA206.34 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.47
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-(3-triethoxysilylpropylcarbamoyloxy)hexanoic acid
CID 58205270
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
decoxycarbonyl(pentyl)carbamic acid;decyl N-pentylcarbamate
CID 173281202
hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate
CID 173264121
[3-oxo-3-(3-triethoxysilylpropylamino)propyl] N-(3-triethoxysilylpropyl)carbamate
CID 123219063
2-[6-[[6-(diethylaminooxycarbonylamino)hexyl-(2-prop-2-enoyloxyethoxycarbonyl)carbamoyl]amino]hexyl-[8-(diethylaminooxycarbonylamino)octanoyl]carbamoyl]oxyethyl prop-2-enoate
CID 157236371
but-3-ynyl N-(3-triethoxysilylpropyl)carbamate
CID 71441394
bis[2-(3-triethoxysilylpropylamino)ethyl] butanedioate
CID 174636831
pentyl 6-(methoxycarbonylamino)hexanoate
CID 91699204

Frequently Asked Questions

What is the IUPAC name of 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate?
The IUPAC name of 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate (CID 158945249) is 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate.
What is the SMILES notation for 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate?
The canonical SMILES for 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate is CCO[Si](CCCOC(=O)CCCCCCCN(C(=O)NCCCCCCNC(=O)OCCC[Si](OCC)(OCC)OCC)C(=O)OCCC[Si](OCC)(OCC)OCC)(OCC)OCC.
What is the InChIKey of 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate?
The InChIKey is AAZPWECPAKMUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N3O16Si3/c1-10-55-64(56-11-2,57-12-3)38-28-35-52-41(48)31-24-20-19-23-27-34-47(44(51)54-37-30-40-66(61-16-7,62-17-8)63-18-9)42(49)45-32-25-21-22-26-33-46-43(50)53-36-29-39-65(58-13-4,59-14-5)60-15-6/h10-40H2,1-9H3,(H,45,49)(H,46,50).
What are the key properties of 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate?
3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate has a molecular weight of 1002.47 g/mol, XLogP of 8.62, 45 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-triethoxysilylpropyl 8-[3-triethoxysilylpropoxycarbonyl-[6-(3-triethoxysilylpropoxycarbonylamino)hexylcarbamoyl]amino]octanoate is sourced from PubChem (CID 158945249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).