heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate

C39H77N3O3S — CID 126717478

IUPACheptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNC(=S)N(C)C
InChIInChI=1S/C39H77N3O3S/c1-5-7-9-11-16-22-29-37(30-23-17-12-10-8-6-2)45-38(44)31-24-18-15-20-26-34-42(33-25-19-13-14-21-27-36-43)35-28-32-40-39(46)41(3)4/h36-37H,5-35H2,1-4H3,(H,40,46)
InChIKeyWSSGYBXTHPRFTB-UHFFFAOYSA-N
MW668.13 g/mol
LogP10.41
Rot. Bonds35

About heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate

heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate (PubChem CID 126717478) has the molecular formula C39H77N3O3S and a molecular weight of 668.13 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
PubChem CID126717478
Molecular FormulaC39H77N3O3S
Molecular Weight668.13 g/mol
Exact Mass667.57
IUPAC Nameheptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNC(=S)N(C)C
InChIInChI=1S/C39H77N3O3S/c1-5-7-9-11-16-22-29-37(30-23-17-12-10-8-6-2)45-38(44)31-24-18-15-20-26-34-42(33-25-19-13-14-21-27-36-43)35-28-32-40-39(46)41(3)4/h36-37H,5-35H2,1-4H3,(H,40,46)
InChIKeyWSSGYBXTHPRFTB-UHFFFAOYSA-N
XLogP10.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.13
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
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 7-[4-hydroxybutyl(6-oxohexyl)amino]heptanoate
CID 170790480
undecan-4-yl 8-[3-hydroxypropyl(8-oxooctyl)amino]octanoate
CID 155720171
heptadecan-9-yl 8-[3-aminopropyl(8-oxooctyl)amino]octanoate
CID 146475457
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
heptadecan-9-yl 8-[3-(cyclopropylmethylsulfanylamino)propyl-(8-oxooctyl)amino]octanoate
CID 156710173
decan-5-yl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate;ethane;3-methoxyheptane;propane
CID 177063063
heptadecan-9-yl 8-[3-[(N-acetyl-N'-methylcarbamimidoyl)amino]propyl-(8-oxooctyl)amino]octanoate;3-methoxyundecane
CID 177193961
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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate (CID 126717478) is heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC=O)CCCNC(=S)N(C)C.
What is the InChIKey of heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate?
The InChIKey is WSSGYBXTHPRFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N3O3S/c1-5-7-9-11-16-22-29-37(30-23-17-12-10-8-6-2)45-38(44)31-24-18-15-20-26-34-42(33-25-19-13-14-21-27-36-43)35-28-32-40-39(46)41(3)4/h36-37H,5-35H2,1-4H3,(H,40,46).
What are the key properties of heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate?
heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate has a molecular weight of 668.13 g/mol, XLogP of 10.41, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate is sourced from PubChem (CID 126717478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).