ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate

C59H114N2O8 — CID 176847266

IUPACditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCN(C)C)CC(=O)OC(C)CCCC
InChIInChI=1S/C59H114N2O8/c1-9-14-19-31-41-53(42-32-20-15-10-2)67-56(62)47-37-29-25-23-27-35-45-55(69-59(65)61(50-39-49-60(7)8)51-58(64)66-52(6)40-18-13-5)46-36-28-24-26-30-38-48-57(63)68-54(43-33-21-16-11-3)44-34-22-17-12-4/h52-55H,9-51H2,1-8H3
InChIKeyVWNIWNTTYPXBSQ-UHFFFAOYSA-N
MW979.57 g/mol
LogP16.81
Rot. Bonds51

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

ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate (PubChem CID 176847266) has the molecular formula C59H114N2O8 and a molecular weight of 979.57 g/mol. Its IUPAC name is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate.

Molecular Properties

Compound Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate
PubChem CID176847266
Molecular FormulaC59H114N2O8
Molecular Weight979.57 g/mol
Exact Mass978.86
IUPAC Nameditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCN(C)C)CC(=O)OC(C)CCCC
InChIInChI=1S/C59H114N2O8/c1-9-14-19-31-41-53(42-32-20-15-10-2)67-56(62)47-37-29-25-23-27-35-45-55(69-59(65)61(50-39-49-60(7)8)51-58(64)66-52(6)40-18-13-5)46-36-28-24-26-30-38-48-57(63)68-54(43-33-21-16-11-3)44-34-22-17-12-4/h52-55H,9-51H2,1-8H3
InChIKeyVWNIWNTTYPXBSQ-UHFFFAOYSA-N
XLogP16.81
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.57
LogP ≤ 516.81
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'}

Analyze ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditridecan-7-yl 10-[3-(dimethylamino)propyl-hexylcarbamoyl]oxynonadecanedioate
CID 176847337
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-(2-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847281
ditridecan-7-yl 10-[2-butoxyhexyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847258
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(7-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847272
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-hydroxyheptyl)carbamoyl]oxynonadecanedioate
CID 176847334
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-oxo-6-propoxyhexyl)carbamoyl]oxynonadecanedioate
CID 176847348
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(6-hydroxynonyl)carbamoyl]oxynonadecanedioate
CID 176847459
ditridecan-7-yl 10-[4-butoxybutyl-[3-(dimethylamino)propyl]carbamoyl]oxynonadecanedioate
CID 176847394
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(4-oxo-4-propoxybutyl)carbamoyl]oxynonadecanedioate
CID 176847487

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate?
The IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate (CID 176847266) is ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate.
What is the SMILES notation for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate?
The canonical SMILES for ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate is CCCCCCC(CCCCCC)OC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)OC(=O)N(CCCN(C)C)CC(=O)OC(C)CCCC.
What is the InChIKey of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate?
The InChIKey is VWNIWNTTYPXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H114N2O8/c1-9-14-19-31-41-53(42-32-20-15-10-2)67-56(62)47-37-29-25-23-27-35-45-55(69-59(65)61(50-39-49-60(7)8)51-58(64)66-52(6)40-18-13-5)46-36-28-24-26-30-38-48-57(63)68-54(43-33-21-16-11-3)44-34-22-17-12-4/h52-55H,9-51H2,1-8H3.
What are the key properties of ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate?
ditridecan-7-yl 10-[3-(dimethylamino)propyl-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate has a molecular weight of 979.57 g/mol, XLogP of 16.81, 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-(2-hexan-2-yloxy-2-oxoethyl)carbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).