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

C59H116N2O7 — CID 176847394

IUPACditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCCOCCCC)CCCN(C)C
InChIInChI=1S/C59H116N2O7/c1-8-13-18-30-41-54(42-31-19-14-9-2)66-57(62)47-36-28-24-22-26-34-45-56(68-59(64)61(51-40-49-60(6)7)50-38-39-53-65-52-17-12-5)46-35-27-23-25-29-37-48-58(63)67-55(43-32-20-15-10-3)44-33-21-16-11-4/h54-56H,8-53H2,1-7H3
InChIKeyPYKSPPAEPRFDGF-UHFFFAOYSA-N
MW965.58 g/mol
LogP17.29
Rot. Bonds53

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

ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate (PubChem CID 176847394) has the molecular formula C59H116N2O7 and a molecular weight of 965.58 g/mol. Its IUPAC name is ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
PubChem CID176847394
Molecular FormulaC59H116N2O7
Molecular Weight965.58 g/mol
Exact Mass964.88
IUPAC Nameditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCCOCCCC)CCCN(C)C
InChIInChI=1S/C59H116N2O7/c1-8-13-18-30-41-54(42-31-19-14-9-2)66-57(62)47-36-28-24-22-26-34-45-56(68-59(64)61(51-40-49-60(6)7)50-38-39-53-65-52-17-12-5)46-35-27-23-25-29-37-48-58(63)67-55(43-32-20-15-10-3)44-33-21-16-11-4/h54-56H,8-53H2,1-7H3
InChIKeyPYKSPPAEPRFDGF-UHFFFAOYSA-N
XLogP17.29
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.58
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
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-(3-heptan-4-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847473
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(5-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847275
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847459
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(7-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847272
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(3-heptan-3-yloxy-3-oxopropyl)carbamoyl]oxynonadecanedioate
CID 176847360
ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847258
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate
CID 176847334
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-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate (CID 176847394) is ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate is CCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCCOCCCC)CCCN(C)C.
What is the InChIKey of ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate?
The InChIKey is PYKSPPAEPRFDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H116N2O7/c1-8-13-18-30-41-54(42-31-19-14-9-2)66-57(62)47-36-28-24-22-26-34-45-56(68-59(64)61(51-40-49-60(6)7)50-38-39-53-65-52-17-12-5)46-35-27-23-25-29-37-48-58(63)67-55(43-32-20-15-10-3)44-33-21-16-11-4/h54-56H,8-53H2,1-7H3.
What are the key properties of ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate?
ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate has a molecular weight of 965.58 g/mol, XLogP of 17.29, 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-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).