ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

C60H116N2O4S2 — CID 171659041

IUPACditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESC=C(CCSSCCCC)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C60H116N2O4S2/c1-7-12-17-31-42-57(43-32-18-13-8-2)65-59(63)46-35-27-23-21-25-29-40-56(62(52-39-51-61-49-37-38-50-61)55(6)48-54-68-67-53-16-11-5)41-30-26-22-24-28-36-47-60(64)66-58(44-33-19-14-9-3)45-34-20-15-10-4/h56-58H,6-54H2,1-5H3
InChIKeyQPLMKRZAIOCWBD-UHFFFAOYSA-N
MW993.73 g/mol
LogP19.17
Rot. Bonds53

About ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (PubChem CID 171659041) has the molecular formula C60H116N2O4S2 and a molecular weight of 993.73 g/mol. Its IUPAC name is ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
PubChem CID171659041
Molecular FormulaC60H116N2O4S2
Molecular Weight993.73 g/mol
Exact Mass992.84
IUPAC Nameditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESC=C(CCSSCCCC)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC
InChIInChI=1S/C60H116N2O4S2/c1-7-12-17-31-42-57(43-32-18-13-8-2)65-59(63)46-35-27-23-21-25-29-40-56(62(52-39-51-61-49-37-38-50-61)55(6)48-54-68-67-53-16-11-5)41-30-26-22-24-28-36-47-60(64)66-58(44-33-19-14-9-3)45-34-20-15-10-4/h56-58H,6-54H2,1-5H3
InChIKeyQPLMKRZAIOCWBD-UHFFFAOYSA-N
XLogP19.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.73
LogP ≤ 519.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
pentadecan-8-yl 4-[3-(azetidin-1-yl)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 164875597
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089
bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 174286493
bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
CID 164730047
[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate
CID 177227039
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (CID 171659041) is ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is C=C(CCSSCCCC)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC.
What is the InChIKey of ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The InChIKey is QPLMKRZAIOCWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116N2O4S2/c1-7-12-17-31-42-57(43-32-18-13-8-2)65-59(63)46-35-27-23-21-25-29-40-56(62(52-39-51-61-49-37-38-50-61)55(6)48-54-68-67-53-16-11-5)41-30-26-22-24-28-36-47-60(64)66-58(44-33-19-14-9-3)45-34-20-15-10-4/h56-58H,6-54H2,1-5H3.
What are the key properties of ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate has a molecular weight of 993.73 g/mol, XLogP of 19.17, 53 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecan-7-yl 10-[4-(butyldisulfanyl)but-1-en-2-yl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is sourced from PubChem (CID 171659041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).