4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid

C41H45N4O10S2+ — CID 171322990

About 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid

4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid (PubChem CID 171322990) has the molecular formula C41H45N4O10S2+ and a molecular weight of 817.96 g/mol. Its IUPAC name is 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
• PubChem CID: 171322990
• Molecular Formula: C41H45N4O10S2+
• Molecular Weight: 817.96 g/mol
• Exact Mass: 817.26
• IUPAC Name: 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
• SMILES: O=C(CCCCCNS(=O)(=O)c1ccc(S(=O)(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1)ON1C(=O)CCC1=O
• InChI: InChI=1S/C41H44N4O10S2/c46-34-15-16-35(47)45(34)55-36(48)12-2-1-3-17-42-56(49,50)27-13-14-33(57(51,52)53)30(24-27)37-31-22-25-8-4-18-43-20-6-10-28(38(25)43)40(31)54-41-29-11-7-21-44-19-5-9-26(39(29)44)23-32(37)41/h13-14,22-24,42H,1-12,15-21H2/p+1
• InChIKey: IAXKHIDXOXTOFO-UHFFFAOYSA-O
• XLogP: 2.81
• TPSA: 179.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	817.96
LogP ≤ 5	2.81
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': '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 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

The IUPAC name of 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid (CID 171322990) is 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid.

What is the SMILES notation for 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

The canonical SMILES for 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid is O=C(CCCCCNS(=O)(=O)c1ccc(S(=O)(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1)ON1C(=O)CCC1=O.

What is the InChIKey of 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

The InChIKey is IAXKHIDXOXTOFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H44N4O10S2/c46-34-15-16-35(47)45(34)55-36(48)12-2-1-3-17-42-56(49,50)27-13-14-33(57(51,52)53)30(24-27)37-31-22-25-8-4-18-43-20-6-10-28(38(25)43)40(31)54-41-29-11-7-21-44-19-5-9-26(39(29)44)23-32(37)41/h13-14,22-24,42H,1-12,15-21H2/p+1.

What are the key properties of 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid?

4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid has a molecular weight of 817.96 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid is sourced from PubChem (CID 171322990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).