ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate

C61H120N2O7 — CID 176847258

IUPACditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCN(C)C)CC(CCCC)OCCCC
InChIInChI=1S/C61H120N2O7/c1-9-15-21-33-43-55(44-34-22-16-10-2)68-59(64)49-39-31-27-25-29-37-47-57(70-61(66)63(52-41-51-62(7)8)54-58(42-19-13-5)67-53-20-14-6)48-38-30-26-28-32-40-50-60(65)69-56(45-35-23-17-11-3)46-36-24-18-12-4/h55-58H,9-54H2,1-8H3
InChIKeyNKFROEBXSNKJDI-UHFFFAOYSA-N
MW993.64 g/mol
LogP18.07
Rot. Bonds54

About ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate

ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate (PubChem CID 176847258) has the molecular formula C61H120N2O7 and a molecular weight of 993.64 g/mol. Its IUPAC name is ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
PubChem CID176847258
Molecular FormulaC61H120N2O7
Molecular Weight993.64 g/mol
Exact Mass992.91
IUPAC Nameditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCN(C)C)CC(CCCC)OCCCC
InChIInChI=1S/C61H120N2O7/c1-9-15-21-33-43-55(44-34-22-16-10-2)68-59(64)49-39-31-27-25-29-37-47-57(70-61(66)63(52-41-51-62(7)8)54-58(42-19-13-5)67-53-20-14-6)48-38-30-26-28-32-40-50-60(65)69-56(45-35-23-17-11-3)46-36-24-18-12-4/h55-58H,9-54H2,1-8H3
InChIKeyNKFROEBXSNKJDI-UHFFFAOYSA-N
XLogP18.07
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.64
LogP ≤ 518.07
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-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847281
ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
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-(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-(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-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate
CID 176847266
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

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate (CID 176847258) is ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate is CCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCN(C)C)CC(CCCC)OCCCC.
What is the InChIKey of ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate?
The InChIKey is NKFROEBXSNKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H120N2O7/c1-9-15-21-33-43-55(44-34-22-16-10-2)68-59(64)49-39-31-27-25-29-37-47-57(70-61(66)63(52-41-51-62(7)8)54-58(42-19-13-5)67-53-20-14-6)48-38-30-26-28-32-40-50-60(65)69-56(45-35-23-17-11-3)46-36-24-18-12-4/h55-58H,9-54H2,1-8H3.
What are the key properties of ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate?
ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate has a molecular weight of 993.64 g/mol, XLogP of 18.07, 54 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).