8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid

C73H144N8O12Si2 — CID 159445933

IUPAC8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCCNC(=O)NCCC[Si](OCC)(OCC)OCC)CC(C(C)=O)C1.CCCCCCC1C=C(CCCCCCCC(=O)NCCN(CCNC)CNCCC[Si](OCC)(OCC)OCC)CC(C(=O)O)C1
InChIInChI=1S/C37H72N4O6Si.C36H72N4O6Si/c1-6-10-11-15-20-33-29-34(31-35(30-33)32(5)42)21-16-13-12-14-17-22-36(43)41(27-23-38)26-18-24-39-37(44)40-25-19-28-48(45-7-2,46-8-3)47-9-4;1-6-10-11-15-19-32-28-33(30-34(29-32)36(42)43)20-16-13-12-14-17-21-35(41)39-24-26-40(25-23-37-5)31-38-22-18-27-47(44-7-2,45-8-3)46-9-4/h29,33,35H,6-28,30-31,38H2,1-5H3,(H2,39,40,44);28,32,34,37-38H,6-27,29-31H2,1-5H3,(H,39,41)(H,42,43)
InChIKeyLSTLGWBRHZHYPY-UHFFFAOYSA-N
MW1382.17 g/mol
LogP13.49
Rot. Bonds62

About 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid

8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 159445933) has the molecular formula C73H144N8O12Si2 and a molecular weight of 1382.17 g/mol. Its IUPAC name is 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID159445933
Molecular FormulaC73H144N8O12Si2
Molecular Weight1382.17 g/mol
Exact Mass1381.04
IUPAC Name8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCCNC(=O)NCCC[Si](OCC)(OCC)OCC)CC(C(C)=O)C1.CCCCCCC1C=C(CCCCCCCC(=O)NCCN(CCNC)CNCCC[Si](OCC)(OCC)OCC)CC(C(=O)O)C1
InChIInChI=1S/C37H72N4O6Si.C36H72N4O6Si/c1-6-10-11-15-20-33-29-34(31-35(30-33)32(5)42)21-16-13-12-14-17-22-36(43)41(27-23-38)26-18-24-39-37(44)40-25-19-28-48(45-7-2,46-8-3)47-9-4;1-6-10-11-15-19-32-28-33(30-34(29-32)36(42)43)20-16-13-12-14-17-21-35(41)39-24-26-40(25-23-37-5)31-38-22-18-27-47(44-7-2,45-8-3)46-9-4/h29,33,35H,6-28,30-31,38H2,1-5H3,(H2,39,40,44);28,32,34,37-38H,6-27,29-31H2,1-5H3,(H,39,41)(H,42,43)
InChIKeyLSTLGWBRHZHYPY-UHFFFAOYSA-N
XLogP13.49
TPSA253.61 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds62
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001382.17
LogP ≤ 513.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

5-Hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid
CID 22964421
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-[2-[2-[2-(methylamino)ethylamino]ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide
CID 22964424
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-[2-[2-(methylamino)ethylamino]ethyl]-N-[2-(3-triethoxysilylpropylcarbamoylamino)ethyl]octanamide
CID 22964425
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide
CID 22964426
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide
CID 22964428
CID 59905342
CID 59905342
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-[2-[2-(methylamino)ethylamino]ethyl]-N-[2-(3-triethoxysilylpropylcarbamoylamino)ethyl]octanamide;8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-[1-aminoethyl(3-ethoxysilylpropylcarbamoyl)amino]ethyl]-N-[2-(methylamino)ethyl]octanamide
CID 123321392
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide;8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-[2-[2-[2-(methylamino)ethylamino]ethyl-(3-triethoxysilylpropylcarbamoyl)amino]ethyl]octanamide;8-(5-acetyl-3-methylcyclohexen-1-yl)-N-[2-(methylamino)ethyl]-N-[2-[1-(3-triethoxysilylpropylcarbamoylamino)ethylamino]ethyl]octanamide
CID 158928846
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N,N-bis(2-aminoethyl)octanamide;N'-(2-aminoethyl)ethane-1,2-diamine;3-(7-carboxyheptyl)-5-hexylcyclohex-3-ene-1-carboxylic acid;5-hexyl-3-[8-[2-[2-(methylamino)ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid;hydrate
CID 161730578
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide;8-(5-acetyl-3-methylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-(2-aminoethylamino)ethyl]octanamide;N'-[3-(3-aminopropylamino)propyl]propane-1,3-diamine;3-(7-carboxyheptyl)-5-hexylcyclohex-3-ene-1-carboxylic acid;5-hexyl-3-[8-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid;hydrate
CID 161827270

Frequently Asked Questions

What is the IUPAC name of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid (CID 159445933) is 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid is CCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCCNC(=O)NCCC[Si](OCC)(OCC)OCC)CC(C(C)=O)C1.CCCCCCC1C=C(CCCCCCCC(=O)NCCN(CCNC)CNCCC[Si](OCC)(OCC)OCC)CC(C(=O)O)C1.
What is the InChIKey of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LSTLGWBRHZHYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72N4O6Si.C36H72N4O6Si/c1-6-10-11-15-20-33-29-34(31-35(30-33)32(5)42)21-16-13-12-14-17-22-36(43)41(27-23-38)26-18-24-39-37(44)40-25-19-28-48(45-7-2,46-8-3)47-9-4;1-6-10-11-15-19-32-28-33(30-34(29-32)36(42)43)20-16-13-12-14-17-21-35(41)39-24-26-40(25-23-37-5)31-38-22-18-27-47(44-7-2,45-8-3)46-9-4/h29,33,35H,6-28,30-31,38H2,1-5H3,(H2,39,40,44);28,32,34,37-38H,6-27,29-31H2,1-5H3,(H,39,41)(H,42,43).
What are the key properties of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid?
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 1382.17 g/mol, XLogP of 13.49, 62 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]octanamide;5-hexyl-3-[8-[2-[2-(methylamino)ethyl-[(3-triethoxysilylpropylamino)methyl]amino]ethylamino]-8-oxooctyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 159445933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).