2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate

C74H142N4O12 — CID 168851388

IUPAC2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)CCN(C)CCC(=O)OCCOC(=O)CCN(C)CCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C74H142N4O12/c1-7-11-15-19-23-27-31-35-39-43-63-85-71(81)49-55-77(56-50-72(82)86-64-44-40-36-32-28-24-20-16-12-8-2)61-59-75(5)53-47-69(79)89-67-68-90-70(80)48-54-76(6)60-62-78(57-51-73(83)87-65-45-41-37-33-29-25-21-17-13-9-3)58-52-74(84)88-66-46-42-38-34-30-26-22-18-14-10-4/h7-68H2,1-6H3
InChIKeyLBNLDODUNRDCDP-UHFFFAOYSA-N
MW1279.97 g/mol
LogP16.74
Rot. Bonds71

About 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate

2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate (PubChem CID 168851388) has the molecular formula C74H142N4O12 and a molecular weight of 1279.97 g/mol. Its IUPAC name is 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate.

Molecular Properties

Compound Name2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
PubChem CID168851388
Molecular FormulaC74H142N4O12
Molecular Weight1279.97 g/mol
Exact Mass1279.06
IUPAC Name2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
SMILESCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)CCN(C)CCC(=O)OCCOC(=O)CCN(C)CCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C74H142N4O12/c1-7-11-15-19-23-27-31-35-39-43-63-85-71(81)49-55-77(56-50-72(82)86-64-44-40-36-32-28-24-20-16-12-8-2)61-59-75(5)53-47-69(79)89-67-68-90-70(80)48-54-76(6)60-62-78(57-51-73(83)87-65-45-41-37-33-29-25-21-17-13-9-3)58-52-74(84)88-66-46-42-38-34-30-26-22-18-14-10-4/h7-68H2,1-6H3
InChIKeyLBNLDODUNRDCDP-UHFFFAOYSA-N
XLogP16.74
TPSA170.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds71
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.97
LogP ≤ 516.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389648
methyl 3-[2-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]ethyl-(3-dodecoxy-3-oxopropyl)amino]propanoate;methyl 3-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 159593624
dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388579
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
decyl 3-[2-[3-[2-[[3-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-methylamino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate
CID 170086583
methyl 3-[2-[2-[2-[bis(3-oxo-3-tetradecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate;methyl 3-[2-[2-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 158039985
methyl 3-[2-[2-[2-[bis(3-decoxy-3-oxopropyl)amino]ethyl-ethylamino]ethyl-methylamino]ethyl-(3-decoxy-3-oxopropyl)amino]propanoate
CID 90207739
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate?
The IUPAC name of 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate (CID 168851388) is 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate.
What is the SMILES notation for 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate?
The canonical SMILES for 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate is CCCCCCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCCCCC)CCN(C)CCC(=O)OCCOC(=O)CCN(C)CCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate?
The InChIKey is LBNLDODUNRDCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H142N4O12/c1-7-11-15-19-23-27-31-35-39-43-63-85-71(81)49-55-77(56-50-72(82)86-64-44-40-36-32-28-24-20-16-12-8-2)61-59-75(5)53-47-69(79)89-67-68-90-70(80)48-54-76(6)60-62-78(57-51-73(83)87-65-45-41-37-33-29-25-21-17-13-9-3)58-52-74(84)88-66-46-42-38-34-30-26-22-18-14-10-4/h7-68H2,1-6H3.
What are the key properties of 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate?
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate has a molecular weight of 1279.97 g/mol, XLogP of 16.74, 71 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate is sourced from PubChem (CID 168851388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).