[16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate

C49H60N5O8S+ — CID 76743293

About [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate

[16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate (PubChem CID 76743293) has the molecular formula C49H60N5O8S+ and a molecular weight of 879.11 g/mol. Its IUPAC name is [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate.

Molecular Properties

• Compound Name: [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate
• PubChem CID: 76743293
• Molecular Formula: C49H60N5O8S+
• Molecular Weight: 879.11 g/mol
• Exact Mass: 878.42
• IUPAC Name: [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate
• SMILES: CCCCn1cc[n+](CCCCCC(=O)ON2C(=O)CCC2=O)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1CS(=O)(=O)[O-])CCC[N+]=4C(C)(C)C=C3CC
• InChI: InChI=1S/C49H60N5O8S/c1-7-9-20-50-24-25-51(21-12-10-11-17-41(57)62-54-39(55)18-19-40(54)56)47(50)42-37-26-35-31(8-2)28-48(3,4)52-22-13-15-33(43(35)52)45(37)61-46-34-16-14-23-53-44(34)36(27-38(42)46)32(29-49(53,5)6)30-63(58,59)60/h24-29H,7-23,30H2,1-6H3/q+1
• InChIKey: KSJDKZBKCQEIBJ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 145.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.11
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate?

The IUPAC name of [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate (CID 76743293) is [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate.

What is the SMILES notation for [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate?

The canonical SMILES for [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate is CCCCn1cc[n+](CCCCCC(=O)ON2C(=O)CCC2=O)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1CS(=O)(=O)[O-])CCC[N+]=4C(C)(C)C=C3CC.

What is the InChIKey of [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate?

The InChIKey is KSJDKZBKCQEIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N5O8S/c1-7-9-20-50-24-25-51(21-12-10-11-17-41(57)62-54-39(55)18-19-40(54)56)47(50)42-37-26-35-31(8-2)28-48(3,4)52-22-13-15-33(43(35)52)45(37)61-46-34-16-14-23-53-44(34)36(27-38(42)46)32(29-49(53,5)6)30-63(58,59)60/h24-29H,7-23,30H2,1-6H3/q+1.

What are the key properties of [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate?

[16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate has a molecular weight of 879.11 g/mol, XLogP of 5.59, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[1-butyl-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]imidazol-3-ium-2-yl]-20-ethyl-10,10,22,22-tetramethyl-3-oxa-9-aza-23-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4(15),5(28),11,13,16,18,20,23(27)-nonaen-12-yl]methanesulfonate is sourced from PubChem (CID 76743293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).