7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate

C48H95N3O4S — CID 139581689

IUPAC7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)N(C)C
InChIInChI=1S/C48H95N3O4S/c1-6-9-12-15-18-23-30-38-46(52)54-44-34-27-20-26-33-42-51(43-35-40-49-48(56)50(4)5)41-32-25-19-24-31-39-47(53)55-45(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h45H,6-44H2,1-5H3,(H,49,56)
InChIKeyJJGCEFLCKZSMOA-UHFFFAOYSA-N
MW810.37 g/mol
LogP13.50
Rot. Bonds43

About 7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate

7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate (PubChem CID 139581689) has the molecular formula C48H95N3O4S and a molecular weight of 810.37 g/mol. Its IUPAC name is 7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate.

Molecular Properties

Compound Name7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
PubChem CID139581689
Molecular FormulaC48H95N3O4S
Molecular Weight810.37 g/mol
Exact Mass809.70
IUPAC Name7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)N(C)C
InChIInChI=1S/C48H95N3O4S/c1-6-9-12-15-18-23-30-38-46(52)54-44-34-27-20-26-33-42-51(43-35-40-49-48(56)50(4)5)41-32-25-19-24-31-39-47(53)55-45(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h45H,6-44H2,1-5H3,(H,49,56)
InChIKeyJJGCEFLCKZSMOA-UHFFFAOYSA-N
XLogP13.50
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.37
LogP ≤ 513.50
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

nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
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
decan-3-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-dodecan-6-yloxy-8-oxooctyl)amino]octanoate
CID 155278429
7-[3-(dimethylcarbamothioylamino)propyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-pentyloctanoate
CID 155720158
heptadecan-9-yl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxooctyl)amino]octanoate
CID 126717478
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070

Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate?
The IUPAC name of 7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate (CID 139581689) is 7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate.
What is the SMILES notation for 7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate?
The canonical SMILES for 7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate is CCCCCCCCCC(=O)OCCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCNC(=S)N(C)C.
What is the InChIKey of 7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate?
The InChIKey is JJGCEFLCKZSMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95N3O4S/c1-6-9-12-15-18-23-30-38-46(52)54-44-34-27-20-26-33-42-51(43-35-40-49-48(56)50(4)5)41-32-25-19-24-31-39-47(53)55-45(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h45H,6-44H2,1-5H3,(H,49,56).
What are the key properties of 7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate?
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate has a molecular weight of 810.37 g/mol, XLogP of 13.50, 43 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-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate is sourced from PubChem (CID 139581689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).