decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate

C44H87N3O4S — CID 155278429

IUPACdecan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCNC(=S)N(C)C
InChIInChI=1S/C44H87N3O4S/c1-7-11-14-18-25-31-40(10-4)50-42(48)34-26-19-16-21-28-37-47(39-30-36-45-44(52)46(5)6)38-29-22-17-20-27-35-43(49)51-41(32-23-13-9-3)33-24-15-12-8-2/h40-41H,7-39H2,1-6H3,(H,45,52)
InChIKeySGGZPOSOGLXUGO-UHFFFAOYSA-N
MW754.26 g/mol
LogP11.94
Rot. Bonds38

About decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate

decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 155278429) has the molecular formula C44H87N3O4S and a molecular weight of 754.26 g/mol. Its IUPAC name is decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namedecan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
PubChem CID155278429
Molecular FormulaC44H87N3O4S
Molecular Weight754.26 g/mol
Exact Mass753.64
IUPAC Namedecan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCNC(=S)N(C)C
InChIInChI=1S/C44H87N3O4S/c1-7-11-14-18-25-31-40(10-4)50-42(48)34-26-19-16-21-28-37-47(39-30-36-45-44(52)46(5)6)38-29-22-17-20-27-35-43(49)51-41(32-23-13-9-3)33-24-15-12-8-2/h40-41H,7-39H2,1-6H3,(H,45,52)
InChIKeySGGZPOSOGLXUGO-UHFFFAOYSA-N
XLogP11.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.26
LogP ≤ 511.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Launch Full Analysis

Related Compounds

nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
CID 126717478
heptadecan-9-yl 8-[(6-decoxy-6-oxohexyl)-[2-[[2-[3-(dimethylcarbamothioylamino)propyl-[2-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]ethylamino]-2-oxoethyl]amino]acetyl]amino]ethyl]amino]octanoate
CID 176630370
dodecan-3-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[(2-methoxyacetyl)amino]propyl]amino]octanoate
CID 174316997
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate
CID 142431602
7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate
CID 155720158
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273

Frequently Asked Questions

What is the IUPAC name of decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate (CID 155278429) is decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCC(CC)OC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCC)CCCNC(=S)N(C)C.
What is the InChIKey of decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is SGGZPOSOGLXUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N3O4S/c1-7-11-14-18-25-31-40(10-4)50-42(48)34-26-19-16-21-28-37-47(39-30-36-45-44(52)46(5)6)38-29-22-17-20-27-35-43(49)51-41(32-23-13-9-3)33-24-15-12-8-2/h40-41H,7-39H2,1-6H3,(H,45,52).
What are the key properties of decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate?
decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 754.26 g/mol, XLogP of 11.94, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 155278429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).