ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate

C63H120N2O8 — CID 176847326

About ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate

ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate (PubChem CID 176847326) has the molecular formula C63H120N2O8 and a molecular weight of 1033.66 g/mol. Its IUPAC name is ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate.

Molecular Properties

• Compound Name: ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate
• PubChem CID: 176847326
• Molecular Formula: C63H120N2O8
• Molecular Weight: 1033.66 g/mol
• Exact Mass: 1032.90
• IUPAC Name: ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate
• SMILES: CCCC/C=C\CCOC(=O)CCCN(CCCN(C)C)C(=O)OC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC
• InChI: InChI=1S/C63H120N2O8/c1-8-13-18-23-32-41-56-70-60(66)52-42-54-65(55-43-53-64(6)7)63(69)73-59(48-37-28-24-26-30-39-50-61(67)71-57(44-33-19-14-9-2)45-34-20-15-10-3)49-38-29-25-27-31-40-51-62(68)72-58(46-35-21-16-11-4)47-36-22-17-12-5/h23,32,57-59H,8-22,24-31,33-56H2,1-7H3/b32-23-
• InChIKey: SMIKFIUHAJDILM-SJIPCVTESA-N
• XLogP: 18.15
• TPSA: 111.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 55
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.66
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate?

The IUPAC name of ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate (CID 176847326) is ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate.

What is the SMILES notation for ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate?

The canonical SMILES for ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate is CCCC/C=C\CCOC(=O)CCCN(CCCN(C)C)C(=O)OC(CCCCCCCCC(=O)OC(CCCCCC)CCCCCC)CCCCCCCCC(=O)OC(CCCCCC)CCCCCC.

What is the InChIKey of ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate?

The InChIKey is SMIKFIUHAJDILM-SJIPCVTESA-N. The full InChI is InChI=1S/C63H120N2O8/c1-8-13-18-23-32-41-56-70-60(66)52-42-54-65(55-43-53-64(6)7)63(69)73-59(48-37-28-24-26-30-39-50-61(67)71-57(44-33-19-14-9-2)45-34-20-15-10-3)49-38-29-25-27-31-40-51-62(68)72-58(46-35-21-16-11-4)47-36-22-17-12-5/h23,32,57-59H,8-22,24-31,33-56H2,1-7H3/b32-23-.

What are the key properties of ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate?

ditridecan-7-yl 10-[3-(dimethylamino)propyl-[4-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate has a molecular weight of 1033.66 g/mol, XLogP of 18.15, 55 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-[(Z)-oct-3-enoxy]-4-oxobutyl]carbamoyl]oxynonadecanedioate is sourced from PubChem (CID 176847326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).