[16-[1-butyl-3-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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

C51H64N6O9S+2 — CID 162071748

About [16-[1-butyl-3-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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 162071748) has the molecular formula C51H64N6O9S+2 and a molecular weight of 937.17 g/mol. Its IUPAC name is [16-[1-butyl-3-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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: 162071748
• Molecular Formula: C51H64N6O9S+2
• Molecular Weight: 937.17 g/mol
• Exact Mass: 936.44
• IUPAC Name: [16-[1-butyl-3-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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+](CC(=O)N2CCC(C(=O)ON3C(=O)CCC3O)CC2)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5C(C)(C)C=C1CS(=O)(=O)O)CCC[N+]=4C(C)(C)C=C3CC
• InChI: InChI=1S/C51H63N6O9S/c1-7-9-18-53-23-24-54(29-42(60)52-21-16-32(17-22-52)49(61)66-57-40(58)14-15-41(57)59)48(53)43-38-25-36-31(8-2)27-50(3,4)55-19-10-12-34(44(36)55)46(38)65-47-35-13-11-20-56-45(35)37(26-39(43)47)33(28-51(56,5)6)30-67(62,63)64/h23-28,32,40,58H,7-22,29-30H2,1-6H3/q+1/p+1
• InChIKey: ZBEJWQILZHKBFV-UHFFFAOYSA-O
• XLogP: 4.41
• TPSA: 165.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	937.17
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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 162071748) is [16-[1-butyl-3-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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+](CC(=O)N2CCC(C(=O)ON3C(=O)CCC3O)CC2)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-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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 ZBEJWQILZHKBFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H63N6O9S/c1-7-9-18-53-23-24-54(29-42(60)52-21-16-32(17-22-52)49(61)66-57-40(58)14-15-41(57)59)48(53)43-38-25-36-31(8-2)27-50(3,4)55-19-10-12-34(44(36)55)46(38)65-47-35-13-11-20-56-45(35)37(26-39(43)47)33(28-51(56,5)6)30-67(62,63)64/h23-28,32,40,58H,7-22,29-30H2,1-6H3/q+1/p+1.

What are the key properties of [16-[1-butyl-3-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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 937.17 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [16-[1-butyl-3-[2-[4-(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylpiperidin-1-yl]-2-oxoethyl]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 162071748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).