tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate

C75H147N3O8 — CID 73389645

IUPACtetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C75H147N3O8/c1-6-10-14-18-22-26-30-34-38-42-46-50-68-83-72(79)56-64-77(65-57-73(80)84-69-51-47-43-39-35-31-27-23-19-15-11-7-2)62-54-60-76(5)61-55-63-78(66-58-74(81)85-70-52-48-44-40-36-32-28-24-20-16-12-8-3)67-59-75(82)86-71-53-49-45-41-37-33-29-25-21-17-13-9-4/h6-71H2,1-5H3
InChIKeyLRQXEZVLSSESNB-UHFFFAOYSA-N
MW1219.01 g/mol
LogP20.84
Rot. Bonds72

About tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate

tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate (PubChem CID 73389645) has the molecular formula C75H147N3O8 and a molecular weight of 1219.01 g/mol. Its IUPAC name is tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate.

Molecular Properties

Compound Nametetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
PubChem CID73389645
Molecular FormulaC75H147N3O8
Molecular Weight1219.01 g/mol
Exact Mass1218.12
IUPAC Nametetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C75H147N3O8/c1-6-10-14-18-22-26-30-34-38-42-46-50-68-83-72(79)56-64-77(65-57-73(80)84-69-51-47-43-39-35-31-27-23-19-15-11-7-2)62-54-60-76(5)61-55-63-78(66-58-74(81)85-70-52-48-44-40-36-32-28-24-20-16-12-8-3)67-59-75(82)86-71-53-49-45-41-37-33-29-25-21-17-13-9-4/h6-71H2,1-5H3
InChIKeyLRQXEZVLSSESNB-UHFFFAOYSA-N
XLogP20.84
TPSA114.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds72
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.01
LogP ≤ 520.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389648
dodecyl 3-[3-[2-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl-propylamino]ethyl-methylamino]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388579
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
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-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
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
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
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
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
The IUPAC name of tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate (CID 73389645) is tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate.
What is the SMILES notation for tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
The canonical SMILES for tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate is CCCCCCCCCCCCCCOC(=O)CCN(CCCN(C)CCCN(CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
The InChIKey is LRQXEZVLSSESNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H147N3O8/c1-6-10-14-18-22-26-30-34-38-42-46-50-68-83-72(79)56-64-77(65-57-73(80)84-69-51-47-43-39-35-31-27-23-19-15-11-7-2)62-54-60-76(5)61-55-63-78(66-58-74(81)85-70-52-48-44-40-36-32-28-24-20-16-12-8-3)67-59-75(82)86-71-53-49-45-41-37-33-29-25-21-17-13-9-4/h6-71H2,1-5H3.
What are the key properties of tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate?
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate has a molecular weight of 1219.01 g/mol, XLogP of 20.84, 72 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate is sourced from PubChem (CID 73389645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).