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

C105H199N3O20 — CID 176644837

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

6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate (PubChem CID 176644837) has the molecular formula C105H199N3O20 and a molecular weight of 1823.75 g/mol. Its IUPAC name is 6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate.

Molecular Properties

• Compound Name: 6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate
• PubChem CID: 176644837
• Molecular Formula: C105H199N3O20
• Molecular Weight: 1823.75 g/mol
• Exact Mass: 1822.46
• IUPAC Name: 6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[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(CCN(C)CCN(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/C105H199N3O20/c1-10-18-26-34-38-54-70-90(66-50-30-22-14-5)98(113)121-78-58-42-46-62-82-125-102(117)94(109)86-107(87-95(110)103(118)126-83-63-47-43-59-79-122-99(114)91(67-51-31-23-15-6)71-55-39-35-27-19-11-2)76-74-106(9)75-77-108(88-96(111)104(119)127-84-64-48-44-60-80-123-100(115)92(68-52-32-24-16-7)72-56-40-36-28-20-12-3)89-97(112)105(120)128-85-65-49-45-61-81-124-101(116)93(69-53-33-25-17-8)73-57-41-37-29-21-13-4/h90-97,109-112H,10-89H2,1-9H3
• InChIKey: YGYFAYQGSZMEIZ-UHFFFAOYSA-N
• XLogP: 22.90
• TPSA: 301.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 98
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.75
LogP ≤ 5	22.90
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-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate?

The IUPAC name of 6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate (CID 176644837) is 6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate.

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

The canonical SMILES for 6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[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(CCN(C)CCN(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-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate?

The InChIKey is YGYFAYQGSZMEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H199N3O20/c1-10-18-26-34-38-54-70-90(66-50-30-22-14-5)98(113)121-78-58-42-46-62-82-125-102(117)94(109)86-107(87-95(110)103(118)126-83-63-47-43-59-79-122-99(114)91(67-51-31-23-15-6)71-55-39-35-27-19-11-2)76-74-106(9)75-77-108(88-96(111)104(119)127-84-64-48-44-60-80-123-100(115)92(68-52-32-24-16-7)72-56-40-36-28-20-12-3)89-97(112)105(120)128-85-65-49-45-61-81-124-101(116)93(69-53-33-25-17-8)73-57-41-37-29-21-13-4/h90-97,109-112H,10-89H2,1-9H3.

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

6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate has a molecular weight of 1823.75 g/mol, XLogP of 22.90, 98 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-[bis[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[6-(2-hexyldecanoyloxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]-2-hydroxypropanoyl]oxyhexyl 2-hexyldecanoate is sourced from PubChem (CID 176644837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).