[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]methanesulfonic acid

C49H61N5O8S+2 — CID 76743294

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]methanesulfonic acid

[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]methanesulfonic acid (PubChem CID 76743294) has the molecular formula C49H61N5O8S+2 and a molecular weight of 880.12 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]methanesulfonic acid.

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]methanesulfonic acid
• PubChem CID: 76743294
• Molecular Formula: C49H61N5O8S+2
• Molecular Weight: 880.12 g/mol
• Exact Mass: 879.42
• 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]methanesulfonic acid
• 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/p+1
• InChIKey: KSJDKZBKCQEIBJ-UHFFFAOYSA-O
• XLogP: 5.94
• TPSA: 142.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.12
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]methanesulfonic acid?

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]methanesulfonic acid (CID 76743294) 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]methanesulfonic acid.

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]methanesulfonic acid?

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]methanesulfonic acid 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]methanesulfonic acid?

The InChIKey is KSJDKZBKCQEIBJ-UHFFFAOYSA-O. 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/p+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]methanesulfonic acid?

[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]methanesulfonic acid has a molecular weight of 880.12 g/mol, XLogP of 5.94, 14 rotatable bonds, 1 hydrogen bond donors, and 9 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]methanesulfonic acid is sourced from PubChem (CID 76743294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).