ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate

C58H112N2O8 — CID 176847487

IUPACditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCC(=O)OCCC)CCCN(C)C
InChIInChI=1S/C58H112N2O8/c1-8-13-17-29-39-52(40-30-18-14-9-2)66-56(62)45-35-27-23-21-25-33-43-54(68-58(64)60(50-38-48-59(6)7)49-37-47-55(61)65-51-12-5)44-34-26-22-24-28-36-46-57(63)67-53(41-31-19-15-10-3)42-32-20-16-11-4/h52-54H,8-51H2,1-7H3
InChIKeyQZFDKZXDZCONJK-UHFFFAOYSA-N
MW965.54 g/mol
LogP16.43
Rot. Bonds51

About ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate

ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate (PubChem CID 176847487) has the molecular formula C58H112N2O8 and a molecular weight of 965.54 g/mol. Its IUPAC name is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
PubChem CID176847487
Molecular FormulaC58H112N2O8
Molecular Weight965.54 g/mol
Exact Mass964.84
IUPAC Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCC(=O)OCCC)CCCN(C)C
InChIInChI=1S/C58H112N2O8/c1-8-13-17-29-39-52(40-30-18-14-9-2)66-56(62)45-35-27-23-21-25-33-43-54(68-58(64)60(50-38-48-59(6)7)49-37-47-55(61)65-51-12-5)44-34-26-22-24-28-36-46-57(63)67-53(41-31-19-15-10-3)42-32-20-16-11-4/h52-54H,8-51H2,1-7H3
InChIKeyQZFDKZXDZCONJK-UHFFFAOYSA-N
XLogP16.43
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.54
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-oxo-6-propoxyhexyl)carbamoyl]oxynonadecanedioate
CID 176847348
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-hexoxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847483
ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate
CID 176847326
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847473
ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847394
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-3-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847360
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(5-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847275
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate
CID 176847334
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(7-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847272
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847459
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847281

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate (CID 176847487) is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate is CCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCC(=O)OCCC)CCCN(C)C.
What is the InChIKey of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate?
The InChIKey is QZFDKZXDZCONJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H112N2O8/c1-8-13-17-29-39-52(40-30-18-14-9-2)66-56(62)45-35-27-23-21-25-33-43-54(68-58(64)60(50-38-48-59(6)7)49-37-47-55(61)65-51-12-5)44-34-26-22-24-28-36-46-57(63)67-53(41-31-19-15-10-3)42-32-20-16-11-4/h52-54H,8-51H2,1-7H3.
What are the key properties of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate?
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate has a molecular weight of 965.54 g/mol, XLogP of 16.43, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).