7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate

C42H83N3O4S — CID 155720158

IUPAC7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCC)CCCCCC)CCCNC(=S)N(C)C
InChIInChI=1S/C42H83N3O4S/c1-6-9-12-14-20-27-37-48-40(46)32-24-17-15-18-25-34-45(36-29-33-43-42(50)44(4)5)35-26-19-16-21-28-38-49-41(47)39(30-22-11-8-3)31-23-13-10-7-2/h39H,6-38H2,1-5H3,(H,43,50)
InChIKeyWHSHWRCVIWRIMK-UHFFFAOYSA-N
MW726.21 g/mol
LogP11.02
Rot. Bonds37

About 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate

7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate (PubChem CID 155720158) has the molecular formula C42H83N3O4S and a molecular weight of 726.21 g/mol. Its IUPAC name is 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate.

Molecular Properties

Compound Name7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate
PubChem CID155720158
Molecular FormulaC42H83N3O4S
Molecular Weight726.21 g/mol
Exact Mass725.61
IUPAC Name7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate
SMILESCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCC)CCCCCC)CCCNC(=S)N(C)C
InChIInChI=1S/C42H83N3O4S/c1-6-9-12-14-20-27-37-48-40(46)32-24-17-15-18-25-34-45(36-29-33-43-42(50)44(4)5)35-26-19-16-21-28-38-49-41(47)39(30-22-11-8-3)31-23-13-10-7-2/h39H,6-38H2,1-5H3,(H,43,50)
InChIKeyWHSHWRCVIWRIMK-UHFFFAOYSA-N
XLogP11.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.21
LogP ≤ 511.02
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'}

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Related Compounds

heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate
CID 135329684
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
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
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
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
7-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 170776526

Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate?
The IUPAC name of 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate (CID 155720158) is 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate.
What is the SMILES notation for 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate?
The canonical SMILES for 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate is CCCCCCCCOC(=O)CCCCCCCN(CCCCCCCOC(=O)C(CCCCC)CCCCCC)CCCNC(=S)N(C)C.
What is the InChIKey of 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate?
The InChIKey is WHSHWRCVIWRIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N3O4S/c1-6-9-12-14-20-27-37-48-40(46)32-24-17-15-18-25-34-45(36-29-33-43-42(50)44(4)5)35-26-19-16-21-28-38-49-41(47)39(30-22-11-8-3)31-23-13-10-7-2/h39H,6-38H2,1-5H3,(H,43,50).
What are the key properties of 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate?
7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate has a molecular weight of 726.21 g/mol, XLogP of 11.02, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate is sourced from PubChem (CID 155720158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).