28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone

C68H117N13O11 — CID 123396911

About 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone

28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone (PubChem CID 123396911) has the molecular formula C68H117N13O11 and a molecular weight of 1292.76 g/mol. Its IUPAC name is 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone.

Molecular Properties

• Compound Name: 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone
• PubChem CID: 123396911
• Molecular Formula: C68H117N13O11
• Molecular Weight: 1292.76 g/mol
• Exact Mass: 1291.90
• IUPAC Name: 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone
• SMILES: CC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CN(C)Cc1cccnc1)C(=O)NC(C(C)C)CN(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C
• InChI: InChI=1S/C68H117N13O11/c1-25-27-29-43(11)58-57-62(85)72-50(26-2)65(88)76(19)47(15)64(87)79(22)55(44(12)36-74(17)37-49-30-28-31-69-35-49)61(84)73-51(42(9)10)38-75(18)52(32-39(3)4)60(83)70-45(13)59(82)71-46(14)63(86)77(20)53(33-40(5)6)66(89)78(21)54(34-41(7)8)67(90)80(23)56(48(16)92-58)68(91)81(57)24/h25,27-28,30-31,35,39-48,50-58H,26,29,32-34,36-38H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84)
• InChIKey: QKPRWZVQRGKFGV-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 266.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.76
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone?

The IUPAC name of 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone (CID 123396911) is 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone.

What is the SMILES notation for 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone?

The canonical SMILES for 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone is CC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CN(C)Cc1cccnc1)C(=O)NC(C(C)C)CN(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C.

What is the InChIKey of 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone?

The InChIKey is QKPRWZVQRGKFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H117N13O11/c1-25-27-29-43(11)58-57-62(85)72-50(26-2)65(88)76(19)47(15)64(87)79(22)55(44(12)36-74(17)37-49-30-28-31-69-35-49)61(84)73-51(42(9)10)38-75(18)52(32-39(3)4)60(83)70-45(13)59(82)71-46(14)63(86)77(20)53(33-40(5)6)66(89)78(21)54(34-41(7)8)67(90)80(23)56(48(16)92-58)68(91)81(57)24/h25,27-28,30-31,35,39-48,50-58H,26,29,32-34,36-38H2,1-24H3,(H,70,83)(H,71,82)(H,72,85)(H,73,84).

What are the key properties of 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone?

28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone has a molecular weight of 1292.76 g/mol, XLogP of 4.02, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-[methyl(pyridin-3-ylmethyl)amino]propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,21,24,27,30,35-decone is sourced from PubChem (CID 123396911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).