[4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate

C55H62N4O9Si — CID 136673221

About [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate

[4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate (PubChem CID 136673221) has the molecular formula C55H62N4O9Si and a molecular weight of 951.21 g/mol. Its IUPAC name is [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate.

Molecular Properties

• Compound Name: [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate
• PubChem CID: 136673221
• Molecular Formula: C55H62N4O9Si
• Molecular Weight: 951.21 g/mol
• Exact Mass: 950.43
• IUPAC Name: [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)C(C)C5CCC(=O)OCc2ccc(O/C=C/Oc5ccc(COCCC[Si](OC)(OC)OC)cc5)cc2)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C55H62N4O9Si/c1-10-41-33(3)45-28-47-35(5)43(54(58-47)44-27-51(60)53-36(6)48(59-55(44)53)30-50-42(11-2)34(4)46(57-50)29-49(41)56-45)21-22-52(61)68-32-38-15-19-40(20-16-38)67-25-24-66-39-17-13-37(14-18-39)31-65-23-12-26-69(62-7,63-8)64-9/h10,13-20,24-25,28-30,35,43,58,60H,1,11-12,21-23,26-27,31-32H2,2-9H3/b25-24+,47-28-,49-29-,50-30-,54-44-
• InChIKey: IMLFEEGUSUSJJY-IEYWXJNVSA-N
• XLogP: 11.08
• TPSA: 151.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.21
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate?

The IUPAC name of [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate (CID 136673221) is [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate.

What is the SMILES notation for [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate?

The canonical SMILES for [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)C(C)C5CCC(=O)OCc2ccc(O/C=C/Oc5ccc(COCCC[Si](OC)(OC)OC)cc5)cc2)C4=N3)C(CC)=C1C.

What is the InChIKey of [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate?

The InChIKey is IMLFEEGUSUSJJY-IEYWXJNVSA-N. The full InChI is InChI=1S/C55H62N4O9Si/c1-10-41-33(3)45-28-47-35(5)43(54(58-47)44-27-51(60)53-36(6)48(59-55(44)53)30-50-42(11-2)34(4)46(57-50)29-49(41)56-45)21-22-52(61)68-32-38-15-19-40(20-16-38)67-25-24-66-39-17-13-37(14-18-39)31-65-23-12-26-69(62-7,63-8)64-9/h10,13-20,24-25,28-30,35,43,58,60H,1,11-12,21-23,26-27,31-32H2,2-9H3/b25-24+,47-28-,49-29-,50-30-,54-44-.

What are the key properties of [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate?

[4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate has a molecular weight of 951.21 g/mol, XLogP of 11.08, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-[4-(3-trimethoxysilylpropoxymethyl)phenoxy]ethenoxy]phenyl]methyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl)propanoate is sourced from PubChem (CID 136673221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).