heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate

C48H95N3O4S — CID 135329684

IUPACheptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCNC(=S)N(C)C)C(CCC)CCCCC(CCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C48H95N3O4S/c1-7-11-14-17-19-25-31-42-54-46(52)38-27-22-20-23-30-40-51(41-33-39-49-48(56)50(5)6)45(34-10-4)37-29-28-36-44(35-26-21-18-15-12-8-2)47(53)55-43-32-24-16-13-9-3/h44-45H,7-43H2,1-6H3,(H,49,56)
InChIKeyYCWWGTCEIUUTET-UHFFFAOYSA-N
MW810.37 g/mol
LogP13.36
Rot. Bonds42

About heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate

heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate (PubChem CID 135329684) has the molecular formula C48H95N3O4S and a molecular weight of 810.37 g/mol. Its IUPAC name is heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate.

Molecular Properties

Compound Nameheptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate
PubChem CID135329684
Molecular FormulaC48H95N3O4S
Molecular Weight810.37 g/mol
Exact Mass809.70
IUPAC Nameheptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCNC(=S)N(C)C)C(CCC)CCCCC(CCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C48H95N3O4S/c1-7-11-14-17-19-25-31-42-54-46(52)38-27-22-20-23-30-40-51(41-33-39-49-48(56)50(5)6)45(34-10-4)37-29-28-36-44(35-26-21-18-15-12-8-2)47(53)55-43-32-24-16-13-9-3/h44-45H,7-43H2,1-6H3,(H,49,56)
InChIKeyYCWWGTCEIUUTET-UHFFFAOYSA-N
XLogP13.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.37
LogP ≤ 513.36
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

7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate
CID 155720158
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-[2-hydroxyethyl(10-octanoyloxydecan-2-yl)amino]heptyl 2-octyldecanoate;methane
CID 160842819
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
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
diheptyl 2-octylhexanedioate
CID 138677081
dibutyl 2-octyldecanedioate
CID 126512555
diheptyl 2-nonylhexanedioate
CID 175119846

Frequently Asked Questions

What is the IUPAC name of heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate?
The IUPAC name of heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate (CID 135329684) is heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate.
What is the SMILES notation for heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate?
The canonical SMILES for heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCNC(=S)N(C)C)C(CCC)CCCCC(CCCCCCCC)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate?
The InChIKey is YCWWGTCEIUUTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95N3O4S/c1-7-11-14-17-19-25-31-42-54-46(52)38-27-22-20-23-30-40-51(41-33-39-49-48(56)50(5)6)45(34-10-4)37-29-28-36-44(35-26-21-18-15-12-8-2)47(53)55-43-32-24-16-13-9-3/h44-45H,7-43H2,1-6H3,(H,49,56).
What are the key properties of heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate?
heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate has a molecular weight of 810.37 g/mol, XLogP of 13.36, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 7-[3-(dimethylcarbamothioylamino)propyl-(8-nonoxy-8-oxooctyl)amino]-2-octyldecanoate is sourced from PubChem (CID 135329684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).