tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate

C36H70N2O5S — CID 118333973

IUPACtetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate
SMILESCCCCCCCC(CCCCCC)OC(=O)N(C(=O)OC(CCCCCC)CCCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C36H70N2O5S/c1-8-12-16-20-24-28-32(26-22-18-14-10-3)42-34(39)38(36(41)44-30-31(5)37(6)7)35(40)43-33(27-23-19-15-11-4)29-25-21-17-13-9-2/h31-33H,8-30H2,1-7H3
InChIKeyAZGLBILTXHIRHV-UHFFFAOYSA-N
MW643.03 g/mol
LogP11.76
Rot. Bonds27

About tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate

tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate (PubChem CID 118333973) has the molecular formula C36H70N2O5S and a molecular weight of 643.03 g/mol. Its IUPAC name is tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate.

Molecular Properties

Compound Nametetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate
PubChem CID118333973
Molecular FormulaC36H70N2O5S
Molecular Weight643.03 g/mol
Exact Mass642.50
IUPAC Nametetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate
SMILESCCCCCCCC(CCCCCC)OC(=O)N(C(=O)OC(CCCCCC)CCCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C36H70N2O5S/c1-8-12-16-20-24-28-32(26-22-18-14-10-3)42-34(39)38(36(41)44-30-31(5)37(6)7)35(40)43-33(27-23-19-15-11-4)29-25-21-17-13-9-2/h31-33H,8-30H2,1-7H3
InChIKeyAZGLBILTXHIRHV-UHFFFAOYSA-N
XLogP11.76
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.03
LogP ≤ 511.76
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

tridecan-7-yl 2-[2-(dimethylamino)propylsulfanylcarbonyl-(2-oxo-2-tridecan-7-yloxyethyl)amino]acetate
CID 118333975
pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
icosan-9-yl 2-aminopropanoate
CID 18625140
pentadecan-8-yl 2-[methyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]acetate
CID 170298047
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate
CID 118330017
2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate
CID 118330023
octadecan-7-yl propanoate
CID 87732278

Frequently Asked Questions

What is the IUPAC name of tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate?
The IUPAC name of tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate (CID 118333973) is tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate.
What is the SMILES notation for tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate?
The canonical SMILES for tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate is CCCCCCCC(CCCCCC)OC(=O)N(C(=O)OC(CCCCCC)CCCCCCC)C(=O)SCC(C)N(C)C.
What is the InChIKey of tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate?
The InChIKey is AZGLBILTXHIRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2O5S/c1-8-12-16-20-24-28-32(26-22-18-14-10-3)42-34(39)38(36(41)44-30-31(5)37(6)7)35(40)43-33(27-23-19-15-11-4)29-25-21-17-13-9-2/h31-33H,8-30H2,1-7H3.
What are the key properties of tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate?
tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate has a molecular weight of 643.03 g/mol, XLogP of 11.76, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecan-7-yl N-[2-(dimethylamino)propylsulfanylcarbonyl]-N-tetradecan-7-yloxycarbonylcarbamate is sourced from PubChem (CID 118333973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).