4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid

C100H98N2O20S4 — CID 162477616

About 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid

4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid (PubChem CID 162477616) has the molecular formula C100H98N2O20S4 and a molecular weight of 1776.15 g/mol. Its IUPAC name is 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
• PubChem CID: 162477616
• Molecular Formula: C100H98N2O20S4
• Molecular Weight: 1776.15 g/mol
• Exact Mass: 1774.56
• IUPAC Name: 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid
• SMILES: O=C1c2cc(Oc3ccc(S(=O)(=O)O)cc3)c3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C(=O)N1c1c(CCC23CCC(CC2)CC3)cccc1CCC12CCC(CC1)CC2)c64)C(=O)N(c1c(CCC23CCC(CC2)CC3)cccc1CCC12CCC(CC1)CC2)C5=O
• InChI: InChI=1S/C100H98N2O20S4/c103-93-75-55-79(119-67-7-15-71(16-8-67)123(107,108)109)85-87-81(121-69-11-19-73(20-12-69)125(113,114)115)57-77-84-78(96(106)102(95(77)105)92-65(37-53-99-45-29-61(30-46-99)31-47-99)5-2-6-66(92)38-54-100-48-32-62(33-49-100)34-50-100)58-82(122-70-13-21-74(22-14-70)126(116,117)118)88(90(84)87)86-80(120-68-9-17-72(18-10-68)124(110,111)112)56-76(83(75)89(85)86)94(104)101(93)91-63(35-51-97-39-23-59(24-40-97)25-41-97)3-1-4-64(91)36-52-98-42-26-60(27-43-98)28-44-98/h1-22,55-62H,23-54H2,(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)
• InChIKey: XIFUDFALVZXTPR-UHFFFAOYSA-N
• XLogP: 23.11
• TPSA: 329.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.15
LogP ≤ 5	23.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?

The IUPAC name of 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid (CID 162477616) is 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid.

What is the SMILES notation for 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?

The canonical SMILES for 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid is O=C1c2cc(Oc3ccc(S(=O)(=O)O)cc3)c3c4c(Oc5ccc(S(=O)(=O)O)cc5)cc5c6c(cc(Oc7ccc(S(=O)(=O)O)cc7)c(c7c(Oc8ccc(S(=O)(=O)O)cc8)cc(c2c37)C(=O)N1c1c(CCC23CCC(CC2)CC3)cccc1CCC12CCC(CC1)CC2)c64)C(=O)N(c1c(CCC23CCC(CC2)CC3)cccc1CCC12CCC(CC1)CC2)C5=O.

What is the InChIKey of 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?

The InChIKey is XIFUDFALVZXTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H98N2O20S4/c103-93-75-55-79(119-67-7-15-71(16-8-67)123(107,108)109)85-87-81(121-69-11-19-73(20-12-69)125(113,114)115)57-77-84-78(96(106)102(95(77)105)92-65(37-53-99-45-29-61(30-46-99)31-47-99)5-2-6-66(92)38-54-100-48-32-62(33-49-100)34-50-100)58-82(122-70-13-21-74(22-14-70)126(116,117)118)88(90(84)87)86-80(120-68-9-17-72(18-10-68)124(110,111)112)56-76(83(75)89(85)86)94(104)101(93)91-63(35-51-97-39-23-59(24-40-97)25-41-97)3-1-4-64(91)36-52-98-42-26-60(27-43-98)28-44-98/h1-22,55-62H,23-54H2,(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118).

What are the key properties of 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid?

4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid has a molecular weight of 1776.15 g/mol, XLogP of 23.11, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7,18-bis[2,6-bis[2-(1-bicyclo[2.2.2]octanyl)ethyl]phenyl]-6,8,17,19-tetraoxo-14,22,26-tris(4-sulfophenoxy)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-11-yl]oxy]benzenesulfonic acid is sourced from PubChem (CID 162477616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).