tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate

C36H70N2O5S — CID 118333975

IUPACtridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate
SMILESCCCCCCC(CCCCCC)OC(=O)CN(CC(=O)OC(CCCCCC)CCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C36H70N2O5S/c1-8-12-16-20-24-32(25-21-17-13-9-2)42-34(39)28-38(36(41)44-30-31(5)37(6)7)29-35(40)43-33(26-22-18-14-10-3)27-23-19-15-11-4/h31-33H,8-30H2,1-7H3
InChIKeyPKUURINXSMAZJF-UHFFFAOYSA-N
MW643.03 g/mol
LogP9.80
Rot. Bonds29

About tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate

tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate (PubChem CID 118333975) has the molecular formula C36H70N2O5S and a molecular weight of 643.03 g/mol. Its IUPAC name is tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate.

Molecular Properties

Compound Nametridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate
PubChem CID118333975
Molecular FormulaC36H70N2O5S
Molecular Weight643.03 g/mol
Exact Mass642.50
IUPAC Nametridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate
SMILESCCCCCCC(CCCCCC)OC(=O)CN(CC(=O)OC(CCCCCC)CCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C36H70N2O5S/c1-8-12-16-20-24-32(25-21-17-13-9-2)42-34(39)28-38(36(41)44-30-31(5)37(6)7)29-35(40)43-33(26-22-18-14-10-3)27-23-19-15-11-4/h31-33H,8-30H2,1-7H3
InChIKeyPKUURINXSMAZJF-UHFFFAOYSA-N
XLogP9.80
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.03
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate
CID 118333973
methyl 2-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-hexadecan-8-yloxy-2-oxoethyl)amino]acetate
CID 135134931
pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
CID 170298047
pentadecan-8-yl 2-[3-(ethylamino)propylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
CID 142388207
2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate
CID 118330023
non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
CID 163183802
octadecan-7-yl propanoate
CID 87732278
tetradecan-6-yl propanoate
CID 15483723
[(Z)-non-2-enyl] 2-[3-aminopropylsulfanylcarbonyl-(2-oxo-2-undecan-6-yloxyethyl)amino]acetate
CID 170077175
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate?
The IUPAC name of tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate (CID 118333975) is tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate.
What is the SMILES notation for tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate?
The canonical SMILES for tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate is CCCCCCC(CCCCCC)OC(=O)CN(CC(=O)OC(CCCCCC)CCCCCC)C(=O)SCC(C)N(C)C.
What is the InChIKey of tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate?
The InChIKey is PKUURINXSMAZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O5S/c1-8-12-16-20-24-32(25-21-17-13-9-2)42-34(39)28-38(36(41)44-30-31(5)37(6)7)29-35(40)43-33(26-22-18-14-10-3)27-23-19-15-11-4/h31-33H,8-30H2,1-7H3.
What are the key properties of tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate?
tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate has a molecular weight of 643.03 g/mol, XLogP of 9.80, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate is sourced from PubChem (CID 118333975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).