2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate

C44H88N2O3S — CID 118330017

IUPAC2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate
SMILESCCCCCCCCCCCCCCN(CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C44H88N2O3S/c1-7-10-13-16-17-18-19-20-21-22-27-32-37-46(44(48)50-40-41(4)45(5)6)38-33-28-23-26-31-36-43(47)49-39-42(34-29-24-14-11-8-2)35-30-25-15-12-9-3/h41-42H,7-40H2,1-6H3
InChIKeyZFCSDRFNVQPYNL-UHFFFAOYSA-N
MW725.27 g/mol
LogP14.01
Rot. Bonds38

About 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate

2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate (PubChem CID 118330017) has the molecular formula C44H88N2O3S and a molecular weight of 725.27 g/mol. Its IUPAC name is 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate.

Molecular Properties

Compound Name2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate
PubChem CID118330017
Molecular FormulaC44H88N2O3S
Molecular Weight725.27 g/mol
Exact Mass724.65
IUPAC Name2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate
SMILESCCCCCCCCCCCCCCN(CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C44H88N2O3S/c1-7-10-13-16-17-18-19-20-21-22-27-32-37-46(44(48)50-40-41(4)45(5)6)38-33-28-23-26-31-36-43(47)49-39-42(34-29-24-14-11-8-2)35-30-25-15-12-9-3/h41-42H,7-40H2,1-6H3
InChIKeyZFCSDRFNVQPYNL-UHFFFAOYSA-N
XLogP14.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.27
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate
CID 118330023
3-hexyldecyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate
CID 118330012
2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
CID 176605629
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773476
2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
CID 176605624
2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
CID 176570542

Frequently Asked Questions

What is the IUPAC name of 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate?
The IUPAC name of 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate (CID 118330017) is 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate.
What is the SMILES notation for 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate?
The canonical SMILES for 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate is CCCCCCCCCCCCCCN(CCCCCCCC(=O)OCC(CCCCCCC)CCCCCCC)C(=O)SCC(C)N(C)C.
What is the InChIKey of 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate?
The InChIKey is ZFCSDRFNVQPYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N2O3S/c1-7-10-13-16-17-18-19-20-21-22-27-32-37-46(44(48)50-40-41(4)45(5)6)38-33-28-23-26-31-36-43(47)49-39-42(34-29-24-14-11-8-2)35-30-25-15-12-9-3/h41-42H,7-40H2,1-6H3.
What are the key properties of 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate?
2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate has a molecular weight of 725.27 g/mol, XLogP of 14.01, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate is sourced from PubChem (CID 118330017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).