2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate

C48H96N2O4S — CID 171073879

IUPAC2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCN(C)C)CCC(=O)OCCSCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H96N2O4S/c1-7-11-15-19-21-26-32-45(31-24-17-13-9-3)43-54-47(51)35-28-23-29-38-50(39-30-37-49(5)6)40-36-48(52)53-41-42-55-44-46(33-25-18-14-10-4)34-27-22-20-16-12-8-2/h45-46H,7-44H2,1-6H3
InChIKeyDVIVNAKIOGHRSQ-UHFFFAOYSA-N
MW797.37 g/mol
LogP13.68
Rot. Bonds44

About 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate

2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate (PubChem CID 171073879) has the molecular formula C48H96N2O4S and a molecular weight of 797.37 g/mol. Its IUPAC name is 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate
PubChem CID171073879
Molecular FormulaC48H96N2O4S
Molecular Weight797.37 g/mol
Exact Mass796.71
IUPAC Name2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCN(C)C)CCC(=O)OCCSCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H96N2O4S/c1-7-11-15-19-21-26-32-45(31-24-17-13-9-3)43-54-47(51)35-28-23-29-38-50(39-30-37-49(5)6)40-36-48(52)53-41-42-55-44-46(33-25-18-14-10-4)34-27-22-20-16-12-8-2/h45-46H,7-44H2,1-6H3
InChIKeyDVIVNAKIOGHRSQ-UHFFFAOYSA-N
XLogP13.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.37
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate with MolForge

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Related Compounds

2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174330831
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate
CID 171658979
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate
CID 156805406
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate (CID 171073879) is 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCN(C)C)CCC(=O)OCCSCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate?
The InChIKey is DVIVNAKIOGHRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H96N2O4S/c1-7-11-15-19-21-26-32-45(31-24-17-13-9-3)43-54-47(51)35-28-23-29-38-50(39-30-37-49(5)6)40-36-48(52)53-41-42-55-44-46(33-25-18-14-10-4)34-27-22-20-16-12-8-2/h45-46H,7-44H2,1-6H3.
What are the key properties of 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate?
2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate has a molecular weight of 797.37 g/mol, XLogP of 13.68, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate is sourced from PubChem (CID 171073879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).