6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate

C107H203N3O20 — CID 176644831

About 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate

6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate (PubChem CID 176644831) has the molecular formula C107H203N3O20 and a molecular weight of 1851.80 g/mol. Its IUPAC name is 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate
• PubChem CID: 176644831
• Molecular Formula: C107H203N3O20
• Molecular Weight: 1851.80 g/mol
• Exact Mass: 1850.50
• IUPAC Name: 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate
• SMILES: CCCCCCCCC(CCCCCC)C(=O)OCCCCCCOC(=O)C(O)CN(CCCN(C)CCCN(CC(O)C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(O)C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(O)C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC
• InChI: InChI=1S/C107H203N3O20/c1-10-18-26-34-38-54-72-92(68-50-30-22-14-5)100(115)123-80-58-42-46-62-84-127-104(119)96(111)88-109(89-97(112)105(120)128-85-63-47-43-59-81-124-101(116)93(69-51-31-23-15-6)73-55-39-35-27-19-11-2)78-66-76-108(9)77-67-79-110(90-98(113)106(121)129-86-64-48-44-60-82-125-102(117)94(70-52-32-24-16-7)74-56-40-36-28-20-12-3)91-99(114)107(122)130-87-65-49-45-61-83-126-103(118)95(71-53-33-25-17-8)75-57-41-37-29-21-13-4/h92-99,111-114H,10-91H2,1-9H3
• InChIKey: JCXBNSDNNFTVJY-UHFFFAOYSA-N
• XLogP: 23.68
• TPSA: 301.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 100
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1851.80
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate?

The IUPAC name of 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate (CID 176644831) is 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate.

What is the SMILES notation for 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate?

The canonical SMILES for 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCOC(=O)C(O)CN(CCCN(C)CCCN(CC(O)C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(O)C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(O)C(=O)OCCCCCCOC(=O)C(CCCCCC)CCCCCCCC.

What is the InChIKey of 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate?

The InChIKey is JCXBNSDNNFTVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H203N3O20/c1-10-18-26-34-38-54-72-92(68-50-30-22-14-5)100(115)123-80-58-42-46-62-84-127-104(119)96(111)88-109(89-97(112)105(120)128-85-63-47-43-59-81-124-101(116)93(69-51-31-23-15-6)73-55-39-35-27-19-11-2)78-66-76-108(9)77-67-79-110(90-98(113)106(121)129-86-64-48-44-60-82-125-102(117)94(70-52-32-24-16-7)74-56-40-36-28-20-12-3)91-99(114)107(122)130-87-65-49-45-61-83-126-103(118)95(71-53-33-25-17-8)75-57-41-37-29-21-13-4/h92-99,111-114H,10-91H2,1-9H3.

What are the key properties of 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate?

6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate has a molecular weight of 1851.80 g/mol, XLogP of 23.68, 100 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[3-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]propyl-methylamino]propyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate is sourced from PubChem (CID 176644831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).