2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium

C66H91N5O8+2 — CID 139572915

About 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium

2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium (PubChem CID 139572915) has the molecular formula C66H91N5O8+2 and a molecular weight of 1082.48 g/mol. Its IUPAC name is 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium
• PubChem CID: 139572915
• Molecular Formula: C66H91N5O8+2
• Molecular Weight: 1082.48 g/mol
• Exact Mass: 1081.69
• IUPAC Name: 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium
• SMILES: C[N+](C)(C)CCOC(=O)CCCCCCCCCCN1C(=O)c2ccc3c4c(N5CCCC5)cc5c6c(ccc(c7c(C8CCCCC8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCCCCC(=O)OCC[N+](C)(C)C)C5=O
• InChI: InChI=1S/C66H91N5O8/c1-70(2,3)40-42-78-55(72)30-22-15-11-7-9-13-17-24-38-68-63(74)49-35-33-48-60-54(67-36-26-27-37-67)45-53-59-50(34-32-47(62(59)60)57-51(46-28-20-19-21-29-46)44-52(65(68)76)58(49)61(48)57)64(75)69(66(53)77)39-25-18-14-10-8-12-16-23-31-56(73)79-43-41-71(4,5)6/h32-35,44-46H,7-31,36-43H2,1-6H3/q+2
• InChIKey: WZVYHZOKEHJQLC-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 130.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.48
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium?

The IUPAC name of 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium (CID 139572915) is 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)CCCCCCCCCCN1C(=O)c2ccc3c4c(N5CCCC5)cc5c6c(ccc(c7c(C8CCCCC8)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCCCCC(=O)OCC[N+](C)(C)C)C5=O.

What is the InChIKey of 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium?

The InChIKey is WZVYHZOKEHJQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H91N5O8/c1-70(2,3)40-42-78-55(72)30-22-15-11-7-9-13-17-24-38-68-63(74)49-35-33-48-60-54(67-36-26-27-37-67)45-53-59-50(34-32-47(62(59)60)57-51(46-28-20-19-21-29-46)44-52(65(68)76)58(49)61(48)57)64(75)69(66(53)77)39-25-18-14-10-8-12-16-23-31-56(73)79-43-41-71(4,5)6/h32-35,44-46H,7-31,36-43H2,1-6H3/q+2.

What are the key properties of 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium?

2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium has a molecular weight of 1082.48 g/mol, XLogP of 13.10, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[11-cyclohexyl-6,8,17,19-tetraoxo-18-[11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecyl]-22-pyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]undecanoyloxy]ethyl-trimethylazanium is sourced from PubChem (CID 139572915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).