2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate

C40H80N2O3S — CID 118330023

IUPAC2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate
SMILESCCCCCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C40H80N2O3S/c1-7-10-13-16-18-19-23-28-33-42(40(44)46-36-37(4)41(5)6)34-29-24-20-22-27-32-39(43)45-35-38(30-25-15-12-9-3)31-26-21-17-14-11-8-2/h37-38H,7-36H2,1-6H3
InChIKeyNUFSCABIUKCGRR-UHFFFAOYSA-N
MW669.16 g/mol
LogP12.45
Rot. Bonds34

About 2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate

2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate (PubChem CID 118330023) has the molecular formula C40H80N2O3S and a molecular weight of 669.16 g/mol. Its IUPAC name is 2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate.

Molecular Properties

Compound Name2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate
PubChem CID118330023
Molecular FormulaC40H80N2O3S
Molecular Weight669.16 g/mol
Exact Mass668.59
IUPAC Name2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate
SMILESCCCCCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)SCC(C)N(C)C
InChIInChI=1S/C40H80N2O3S/c1-7-10-13-16-18-19-23-28-33-42(40(44)46-36-37(4)41(5)6)34-29-24-20-22-27-32-39(43)45-35-38(30-25-15-12-9-3)31-26-21-17-14-11-8-2/h37-38H,7-36H2,1-6H3
InChIKeyNUFSCABIUKCGRR-UHFFFAOYSA-N
XLogP12.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.16
LogP ≤ 512.45
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-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate
CID 118330017
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
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
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-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate?
The IUPAC name of 2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate (CID 118330023) is 2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate.
What is the SMILES notation for 2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate?
The canonical SMILES for 2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate is CCCCCCCCCCN(CCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)C(=O)SCC(C)N(C)C.
What is the InChIKey of 2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate?
The InChIKey is NUFSCABIUKCGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2O3S/c1-7-10-13-16-18-19-23-28-33-42(40(44)46-36-37(4)41(5)6)34-29-24-20-22-27-32-39(43)45-35-38(30-25-15-12-9-3)31-26-21-17-14-11-8-2/h37-38H,7-36H2,1-6H3.
What are the key properties of 2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate?
2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate has a molecular weight of 669.16 g/mol, XLogP of 12.45, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate is sourced from PubChem (CID 118330023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).