4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid

C61H81N4O21S3+ — CID 89308936

About 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid

4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid (PubChem CID 89308936) has the molecular formula C61H81N4O21S3+ and a molecular weight of 1302.53 g/mol. Its IUPAC name is 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid
• PubChem CID: 89308936
• Molecular Formula: C61H81N4O21S3+
• Molecular Weight: 1302.53 g/mol
• Exact Mass: 1301.45
• IUPAC Name: 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid
• SMILES: CCC1=CC(C)(C)[N+]2=c3c1cc1c(c3CCC2)Oc2c(cc3c4c2CCCN4C(C)(C)C=C3CS(=O)(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C=1c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
• InChI: InChI=1S/C61H80N4O21S3/c1-6-41-38-60(2,3)63-17-7-9-45-56(63)47(41)36-49-55(44-12-11-43(88(71,72)73)35-51(44)89(74,75)76)50-37-48-42(39-61(4,5)64-18-8-10-46(57(48)64)59(50)85-58(45)49)40-87(69,70)62-16-20-78-22-24-80-26-28-82-30-32-84-34-33-83-31-29-81-27-25-79-23-21-77-19-15-54(68)86-65-52(66)13-14-53(65)67/h11-12,35-39,62H,6-10,13-34,40H2,1-5H3,(H-,71,72,73,74,75,76)/p+1
• InChIKey: JGPNINOKWFARPN-UHFFFAOYSA-O
• XLogP: 3.53
• TPSA: 307.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid (CID 89308936) is 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid is CCC1=CC(C)(C)[N+]2=c3c1cc1c(c3CCC2)Oc2c(cc3c4c2CCCN4C(C)(C)C=C3CS(=O)(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C=1c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.

What is the InChIKey of 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid?

The InChIKey is JGPNINOKWFARPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H80N4O21S3/c1-6-41-38-60(2,3)63-17-7-9-45-56(63)47(41)36-49-55(44-12-11-43(88(71,72)73)35-51(44)89(74,75)76)50-37-48-42(39-61(4,5)64-18-8-10-46(57(48)64)59(50)85-58(45)49)40-87(69,70)62-16-20-78-22-24-80-26-28-82-30-32-84-34-33-83-31-29-81-27-25-79-23-21-77-19-15-54(68)86-65-52(66)13-14-53(65)67/h11-12,35-39,62H,6-10,13-34,40H2,1-5H3,(H-,71,72,73,74,75,76)/p+1.

What are the key properties of 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid?

4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid has a molecular weight of 1302.53 g/mol, XLogP of 3.53, 35 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[20-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoylmethyl]-12-ethyl-10,10,22,22-tetramethyl-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),11,13,15,18,20-nonaen-16-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 89308936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).