S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate

C60H120N2O6S2 — CID 164829099

IUPACS-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
SMILESCCCCCCCCCCC(O)CN(CCCC(=O)SC(C)C(C)SC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C60H120N2O6S2/c1-7-11-15-19-23-27-31-35-41-55(63)49-61(50-56(64)42-36-32-28-24-20-16-12-8-2)47-39-45-59(67)69-53(5)54(6)70-60(68)46-40-48-62(51-57(65)43-37-33-29-25-21-17-13-9-3)52-58(66)44-38-34-30-26-22-18-14-10-4/h53-58,63-66H,7-52H2,1-6H3
InChIKeyDEHIOJRZJJIRSH-UHFFFAOYSA-N
MW1029.76 g/mol
LogP16.01
Rot. Bonds55

About S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate

S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate (PubChem CID 164829099) has the molecular formula C60H120N2O6S2 and a molecular weight of 1029.76 g/mol. Its IUPAC name is S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate.

Molecular Properties

Compound NameS-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
PubChem CID164829099
Molecular FormulaC60H120N2O6S2
Molecular Weight1029.76 g/mol
Exact Mass1028.86
IUPAC NameS-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
SMILESCCCCCCCCCCC(O)CN(CCCC(=O)SC(C)C(C)SC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C60H120N2O6S2/c1-7-11-15-19-23-27-31-35-41-55(63)49-61(50-56(64)42-36-32-28-24-20-16-12-8-2)47-39-45-59(67)69-53(5)54(6)70-60(68)46-40-48-62(51-57(65)43-37-33-29-25-21-17-13-9-3)52-58(66)44-38-34-30-26-22-18-14-10-4/h53-58,63-66H,7-52H2,1-6H3
InChIKeyDEHIOJRZJJIRSH-UHFFFAOYSA-N
XLogP16.01
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds55
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.76
LogP ≤ 516.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate with MolForge

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Related Compounds

S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]propyl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829135
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
1-(dibutylamino)undecan-2-ol
CID 101275149
bis[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]methanone
CID 164846891
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate?
The IUPAC name of S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate (CID 164829099) is S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate.
What is the SMILES notation for S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate?
The canonical SMILES for S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate is CCCCCCCCCCC(O)CN(CCCC(=O)SC(C)C(C)SC(=O)CCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate?
The InChIKey is DEHIOJRZJJIRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H120N2O6S2/c1-7-11-15-19-23-27-31-35-41-55(63)49-61(50-56(64)42-36-32-28-24-20-16-12-8-2)47-39-45-59(67)69-53(5)54(6)70-60(68)46-40-48-62(51-57(65)43-37-33-29-25-21-17-13-9-3)52-58(66)44-38-34-30-26-22-18-14-10-4/h53-58,63-66H,7-52H2,1-6H3.
What are the key properties of S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate?
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate has a molecular weight of 1029.76 g/mol, XLogP of 16.01, 55 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate is sourced from PubChem (CID 164829099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).