1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate

C49H95NO6S2 — CID 171811980

IUPAC1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(CCCCCC)CSCCCCCC(CCCCCSCC(CCCCCC)OC(=O)CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C49H95NO6S2/c1-7-11-15-19-27-36-47(51)55-45(34-23-17-13-9-3)42-57-40-29-21-25-32-44(54-49(53)38-31-39-50(5)6)33-26-22-30-41-58-43-46(35-24-18-14-10-4)56-48(52)37-28-20-16-12-8-2/h44-46H,7-43H2,1-6H3
InChIKeyCJNFIOWKZUCIDN-UHFFFAOYSA-N
MW858.43 g/mol
LogP14.31
Rot. Bonds45

About 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate

1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate (PubChem CID 171811980) has the molecular formula C49H95NO6S2 and a molecular weight of 858.43 g/mol. Its IUPAC name is 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate.

Molecular Properties

Compound Name1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
PubChem CID171811980
Molecular FormulaC49H95NO6S2
Molecular Weight858.43 g/mol
Exact Mass857.66
IUPAC Name1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(CCCCCC)CSCCCCCC(CCCCCSCC(CCCCCC)OC(=O)CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C49H95NO6S2/c1-7-11-15-19-27-36-47(51)55-45(34-23-17-13-9-3)42-57-40-29-21-25-32-44(54-49(53)38-31-39-50(5)6)33-26-22-30-41-58-43-46(35-24-18-14-10-4)56-48(52)37-28-20-16-12-8-2/h44-46H,7-43H2,1-6H3
InChIKeyCJNFIOWKZUCIDN-UHFFFAOYSA-N
XLogP14.31
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.43
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate with MolForge

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Related Compounds

heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
CID 171487392
[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
[14-decanoyloxy-1,15-bis(hexylsulfanyl)-8-hydroxypentadecan-2-yl] decanoate
CID 171487417
1-[6-[4-hydroxybutyl(methyl)amino]-11-(2-nonanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl nonanoate
CID 171811931
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
CID 166116653
icosan-8-yl dodecanoate
CID 175390267
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate?
The IUPAC name of 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate (CID 171811980) is 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate.
What is the SMILES notation for 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate?
The canonical SMILES for 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate is CCCCCCCC(=O)OC(CCCCCC)CSCCCCCC(CCCCCSCC(CCCCCC)OC(=O)CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate?
The InChIKey is CJNFIOWKZUCIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO6S2/c1-7-11-15-19-27-36-47(51)55-45(34-23-17-13-9-3)42-57-40-29-21-25-32-44(54-49(53)38-31-39-50(5)6)33-26-22-30-41-58-43-46(35-24-18-14-10-4)56-48(52)37-28-20-16-12-8-2/h44-46H,7-43H2,1-6H3.
What are the key properties of 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate?
1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate has a molecular weight of 858.43 g/mol, XLogP of 14.31, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(dimethylamino)butanoyloxy]-11-(2-octanoyloxyoctylsulfanyl)undecyl]sulfanyloctan-2-yl octanoate is sourced from PubChem (CID 171811980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).