1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate

C61H117N3O24 — CID 158595548

About 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate

1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate (PubChem CID 158595548) has the molecular formula C61H117N3O24 and a molecular weight of 1276.60 g/mol. Its IUPAC name is 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate.

Molecular Properties

• Compound Name: 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate
• PubChem CID: 158595548
• Molecular Formula: C61H117N3O24
• Molecular Weight: 1276.60 g/mol
• Exact Mass: 1275.80
• IUPAC Name: 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate
• SMILES: C.C=CC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)CCC.CCCCN(CC(O)COCC(C)OCC(C)OCC(O)CN(C)CCO)CC(O)COC(C)COC(C)COCC(O)CN(C)CCO
• InChI: InChI=1S/C34H73N3O12.C26H40O12.CH4/c1-8-9-10-37(17-33(42)24-45-20-28(3)46-21-29(4)48-25-32(41)16-36(7)12-14-39)18-34(43)26-49-30(5)22-47-27(2)19-44-23-31(40)15-35(6)11-13-38;1-5-9-25(30)38-17-13-34-21-26(18-31-10-14-35-22(27)6-2,19-32-11-15-36-23(28)7-3)20-33-12-16-37-24(29)8-4;/h27-34,38-43H,8-26H2,1-7H3;6-8H,2-5,9-21H2,1H3;1H4
• InChIKey: HUZFFPCYFOVGAX-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 328.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 60
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.60
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate?

The IUPAC name of 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate (CID 158595548) is 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate.

What is the SMILES notation for 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate?

The canonical SMILES for 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate is C.C=CC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)CCC.CCCCN(CC(O)COCC(C)OCC(C)OCC(O)CN(C)CCO)CC(O)COC(C)COC(C)COCC(O)CN(C)CCO.

What is the InChIKey of 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate?

The InChIKey is HUZFFPCYFOVGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H73N3O12.C26H40O12.CH4/c1-8-9-10-37(17-33(42)24-45-20-28(3)46-21-29(4)48-25-32(41)16-36(7)12-14-39)18-34(43)26-49-30(5)22-47-27(2)19-44-23-31(40)15-35(6)11-13-38;1-5-9-25(30)38-17-13-34-21-26(18-31-10-14-35-22(27)6-2,19-32-11-15-36-23(28)7-3)20-33-12-16-37-24(29)8-4;/h27-34,38-43H,8-26H2,1-7H3;6-8H,2-5,9-21H2,1H3;1H4.

What are the key properties of 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate?

1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate has a molecular weight of 1276.60 g/mol, XLogP of 1.24, 60 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3-[butyl-[2-hydroxy-3-[2-[2-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]propoxy]propoxy]propyl]amino]-2-hydroxypropoxy]propoxy]propoxy]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol;methane;2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl butanoate is sourced from PubChem (CID 158595548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).