1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate

C49H96N2O3S6 — CID 174330855

IUPAC1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate
SMILESCCCCCCCCCCCCCCSSSCC(C)OC(=O)CCN(CCCN(C)C)CCC(OC(C)CSSSCCCCCCCCCCCCCC)=C1CCC1
InChIInChI=1S/C49H96N2O3S6/c1-7-9-11-13-15-17-19-21-23-25-27-29-41-55-59-57-43-45(3)53-48(47-33-31-34-47)35-39-51(38-32-37-50(5)6)40-36-49(52)54-46(4)44-58-60-56-42-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-46H,7-44H2,1-6H3
InChIKeyQLTUUOBBFZVULR-UHFFFAOYSA-N
MW953.72 g/mol
LogP17.26
Rot. Bonds47

About 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate

1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate (PubChem CID 174330855) has the molecular formula C49H96N2O3S6 and a molecular weight of 953.72 g/mol. Its IUPAC name is 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate.

Molecular Properties

Compound Name1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate
PubChem CID174330855
Molecular FormulaC49H96N2O3S6
Molecular Weight953.72 g/mol
Exact Mass952.57
IUPAC Name1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate
SMILESCCCCCCCCCCCCCCSSSCC(C)OC(=O)CCN(CCCN(C)C)CCC(OC(C)CSSSCCCCCCCCCCCCCC)=C1CCC1
InChIInChI=1S/C49H96N2O3S6/c1-7-9-11-13-15-17-19-21-23-25-27-29-41-55-59-57-43-45(3)53-48(47-33-31-34-47)35-39-51(38-32-37-50(5)6)40-36-49(52)54-46(4)44-58-60-56-42-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-46H,7-44H2,1-6H3
InChIKeyQLTUUOBBFZVULR-UHFFFAOYSA-N
XLogP17.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.72
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-(dodecyltrisulfanyl)propan-2-yl 3-[3-[[3-[1-(dodecyltrisulfanyl)propan-2-yloxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
CID 171808837
2-(2-hexyldecyltrisulfanyl)ethyl 3-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecyltrisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174330831
2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
CID 171658720
2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
CID 171808862
2-hexyldecyl 6-[3-(dimethylamino)propyl-[3-[2-(2-hexyldecylsulfanyl)ethoxy]-3-oxopropyl]amino]hexanoate
CID 171073879
2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate
CID 170389978
2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
CID 170053559
2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate
CID 170390411
2-[3-[2-[3-[2-[3-[3-[3-[bis[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[2-[3-[2-[bis[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]ethylsulfanyl]-2-methylpropanoyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]-2-methyl-3-oxopropyl]sulfanylethyl-[3-[2-(3-dodecylsulfanyl-2-methylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 3-dodecylsulfanyl-2-methylpropanoate
CID 169068866

Frequently Asked Questions

What is the IUPAC name of 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate?
The IUPAC name of 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate (CID 174330855) is 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate.
What is the SMILES notation for 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate?
The canonical SMILES for 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate is CCCCCCCCCCCCCCSSSCC(C)OC(=O)CCN(CCCN(C)C)CCC(OC(C)CSSSCCCCCCCCCCCCCC)=C1CCC1.
What is the InChIKey of 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate?
The InChIKey is QLTUUOBBFZVULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N2O3S6/c1-7-9-11-13-15-17-19-21-23-25-27-29-41-55-59-57-43-45(3)53-48(47-33-31-34-47)35-39-51(38-32-37-50(5)6)40-36-49(52)54-46(4)44-58-60-56-42-30-28-26-24-22-20-18-16-14-12-10-8-2/h45-46H,7-44H2,1-6H3.
What are the key properties of 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate?
1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate has a molecular weight of 953.72 g/mol, XLogP of 17.26, 47 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tetradecyltrisulfanyl)propan-2-yl 3-[[3-cyclobutylidene-3-[1-(tetradecyltrisulfanyl)propan-2-yloxy]propyl]-[3-(dimethylamino)propyl]amino]propanoate is sourced from PubChem (CID 174330855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).