[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate

C44H77NO6S2 — CID 176801822

IUPAC[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)Oc1ccc(CC(=O)OCCSSCCOC(=O)CCCN(C)C)cc1
InChIInChI=1S/C44H77NO6S2/c1-5-7-9-11-13-15-17-19-21-23-26-40(27-24-22-20-18-16-14-12-10-8-6-2)44(48)51-41-31-29-39(30-32-41)38-43(47)50-35-37-53-52-36-34-49-42(46)28-25-33-45(3)4/h29-32,40H,5-28,33-38H2,1-4H3
InChIKeyXJZIIOWSRXSXOV-UHFFFAOYSA-N
MW780.23 g/mol
LogP12.18
Rot. Bonds37

About [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate

[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate (PubChem CID 176801822) has the molecular formula C44H77NO6S2 and a molecular weight of 780.23 g/mol. Its IUPAC name is [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate.

Molecular Properties

Compound Name[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate
PubChem CID176801822
Molecular FormulaC44H77NO6S2
Molecular Weight780.23 g/mol
Exact Mass779.52
IUPAC Name[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)Oc1ccc(CC(=O)OCCSSCCOC(=O)CCCN(C)C)cc1
InChIInChI=1S/C44H77NO6S2/c1-5-7-9-11-13-15-17-19-21-23-26-40(27-24-22-20-18-16-14-12-10-8-6-2)44(48)51-41-31-29-39(30-32-41)38-43(47)50-35-37-53-52-36-34-49-42(46)28-25-33-45(3)4/h29-32,40H,5-28,33-38H2,1-4H3
InChIKeyXJZIIOWSRXSXOV-UHFFFAOYSA-N
XLogP12.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.23
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate
CID 176801875
butyl 4-(dimethylamino)butanoate
CID 89434908
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
2-[2-decanoyloxyethyl-[2-[2-[4-(diethylamino)butanoyloxy]ethyldisulfanyl]ethoxycarbonyl]amino]ethyl 2-hexyldecanoate
CID 176670574
[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate
CID 169242939
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate
CID 168753750
8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
CID 118916477
dibutyl 2-octyldecanedioate
CID 126512555
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate?
The IUPAC name of [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate (CID 176801822) is [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate.
What is the SMILES notation for [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate?
The canonical SMILES for [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate is CCCCCCCCCCCCC(CCCCCCCCCCCC)C(=O)Oc1ccc(CC(=O)OCCSSCCOC(=O)CCCN(C)C)cc1.
What is the InChIKey of [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate?
The InChIKey is XJZIIOWSRXSXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H77NO6S2/c1-5-7-9-11-13-15-17-19-21-23-26-40(27-24-22-20-18-16-14-12-10-8-6-2)44(48)51-41-31-29-39(30-32-41)38-43(47)50-35-37-53-52-36-34-49-42(46)28-25-33-45(3)4/h29-32,40H,5-28,33-38H2,1-4H3.
What are the key properties of [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate?
[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate has a molecular weight of 780.23 g/mol, XLogP of 12.18, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate is sourced from PubChem (CID 176801822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).