nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate

C45H89N3O4S — CID 175629643

IUPACnonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCCCC)CCCNC(=S)N(C)C
InChIInChI=1S/C45H89N3O4S/c1-6-9-12-14-16-24-31-41-51-43(49)35-27-20-17-22-29-38-48(40-32-37-46-45(53)47(4)5)39-30-23-18-21-28-36-44(50)52-42(33-25-11-8-3)34-26-19-15-13-10-7-2/h42H,6-41H2,1-5H3,(H,46,53)
InChIKeyKLPDGPQTLCADCJ-UHFFFAOYSA-N
MW768.29 g/mol
LogP12.33
Rot. Bonds40

About nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate

nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate (PubChem CID 175629643) has the molecular formula C45H89N3O4S and a molecular weight of 768.29 g/mol. Its IUPAC name is nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
PubChem CID175629643
Molecular FormulaC45H89N3O4S
Molecular Weight768.29 g/mol
Exact Mass767.66
IUPAC Namenonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCCCC)CCCNC(=S)N(C)C
InChIInChI=1S/C45H89N3O4S/c1-6-9-12-14-16-24-31-41-51-43(49)35-27-20-17-22-29-38-48(40-32-37-46-45(53)47(4)5)39-30-23-18-21-28-36-44(50)52-42(33-25-11-8-3)34-26-19-15-13-10-7-2/h42H,6-41H2,1-5H3,(H,46,53)
InChIKeyKLPDGPQTLCADCJ-UHFFFAOYSA-N
XLogP12.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.29
LogP ≤ 512.33
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-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
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
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
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
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate?
The IUPAC name of nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate (CID 175629643) is nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCC)CCCCCCCC)CCCNC(=S)N(C)C.
What is the InChIKey of nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate?
The InChIKey is KLPDGPQTLCADCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N3O4S/c1-6-9-12-14-16-24-31-41-51-43(49)35-27-20-17-22-29-38-48(40-32-37-46-45(53)47(4)5)39-30-23-18-21-28-36-44(50)52-42(33-25-11-8-3)34-26-19-15-13-10-7-2/h42H,6-41H2,1-5H3,(H,46,53).
What are the key properties of nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate?
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate has a molecular weight of 768.29 g/mol, XLogP of 12.33, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 175629643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).