heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate

C46H93N3O3S — CID 142431602

IUPACheptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate
SMILESCCCCCCCCOCCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)NC
InChIInChI=1S/C46H93N3O3S/c1-5-8-11-14-20-27-35-44(36-28-21-15-12-9-6-2)52-45(50)37-29-22-19-24-31-40-49(41-34-38-48-46(53)47-4)39-30-23-17-18-26-33-43-51-42-32-25-16-13-10-7-3/h44H,5-43H2,1-4H3,(H2,47,48,53)
InChIKeyAPLFQKGQJJRCSB-UHFFFAOYSA-N
MW768.33 g/mol
LogP13.24
Rot. Bonds43

About heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate

heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate (PubChem CID 142431602) has the molecular formula C46H93N3O3S and a molecular weight of 768.33 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate
PubChem CID142431602
Molecular FormulaC46H93N3O3S
Molecular Weight768.33 g/mol
Exact Mass767.69
IUPAC Nameheptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate
SMILESCCCCCCCCOCCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)NC
InChIInChI=1S/C46H93N3O3S/c1-5-8-11-14-20-27-35-44(36-28-21-15-12-9-6-2)52-45(50)37-29-22-19-24-31-40-49(41-34-38-48-46(53)47-4)39-30-23-17-18-26-33-43-51-42-32-25-16-13-10-7-3/h44H,5-43H2,1-4H3,(H2,47,48,53)
InChIKeyAPLFQKGQJJRCSB-UHFFFAOYSA-N
XLogP13.24
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.33
LogP ≤ 513.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421
dodecan-4-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[3-[1-(methylamino)ethenylamino]propyl]amino]octanoate
CID 146180730
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
octyl 8-[[8-(1-iodoundecan-6-yloxy)-8-oxooctyl]-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 155720176
decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(2-undecoxyethoxy)hexyl]amino]octanoate
CID 172948289
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-[5-(methylamino)-5-oxopentyl]amino]octanoate
CID 162259927
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
heptadecan-9-yl 8-[[(2R)-2-hydroxypropyl]-(7-nonoxyheptyl)amino]octanoate
CID 167036793

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate (CID 142431602) is heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate is CCCCCCCCOCCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)NC.
What is the InChIKey of heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate?
The InChIKey is APLFQKGQJJRCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93N3O3S/c1-5-8-11-14-20-27-35-44(36-28-21-15-12-9-6-2)52-45(50)37-29-22-19-24-31-40-49(41-34-38-48-46(53)47-4)39-30-23-17-18-26-33-43-51-42-32-25-16-13-10-7-3/h44H,5-43H2,1-4H3,(H2,47,48,53).
What are the key properties of heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate?
heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate has a molecular weight of 768.33 g/mol, XLogP of 13.24, 43 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-(methylcarbamothioylamino)propyl-(8-octoxyoctyl)amino]octanoate is sourced from PubChem (CID 142431602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).