tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate

C82H58N2Na4O20S4 — CID 102082886

About tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate

tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate (PubChem CID 102082886) has the molecular formula C82H58N2Na4O20S4 and a molecular weight of 1611.59 g/mol. Its IUPAC name is tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate
• PubChem CID: 102082886
• Molecular Formula: C82H58N2Na4O20S4
• Molecular Weight: 1611.59 g/mol
• Exact Mass: 1610.21
• IUPAC Name: tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(S(=O)(=O)[O-])cc3)c3c4ccc5c6c(Oc7ccc(S(=O)(=O)[O-])cc7)cc7c8c(cc(Oc9ccc(S(=O)(=O)[O-])cc9)c(c9ccc(c%10c(Oc%11ccc(S(=O)(=O)[O-])cc%11)cc(c2c3%10)C1=O)c4c59)c86)C(=O)N(c1c(C(C)C)cccc1C(C)C)C7=O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C82H62N2O20S4.4Na/c1-39(2)51-11-9-12-52(40(3)4)77(51)83-79(85)59-35-63(101-43-15-23-47(24-16-43)105(89,90)91)71-55-31-33-57-68-58(34-32-56(67(55)68)72-64(36-60(80(83)86)69(59)75(71)72)102-44-17-25-48(26-18-44)106(92,93)94)74-66(104-46-21-29-50(30-22-46)108(98,99)100)38-62-70-61(37-65(73(57)76(70)74)103-45-19-27-49(28-20-45)107(95,96)97)81(87)84(82(62)88)78-53(41(5)6)13-10-14-54(78)42(7)8;;;;/h9-42H,1-8H3,(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100);;;;/q;4*+1/p-4
• InChIKey: NGXIAWOPYGEBOC-UHFFFAOYSA-J
• XLogP: 5.53
• TPSA: 340.48 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate?

The IUPAC name of tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate (CID 102082886) is tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate.

What is the SMILES notation for tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate?

The canonical SMILES for tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(Oc3ccc(S(=O)(=O)[O-])cc3)c3c4ccc5c6c(Oc7ccc(S(=O)(=O)[O-])cc7)cc7c8c(cc(Oc9ccc(S(=O)(=O)[O-])cc9)c(c9ccc(c%10c(Oc%11ccc(S(=O)(=O)[O-])cc%11)cc(c2c3%10)C1=O)c4c59)c86)C(=O)N(c1c(C(C)C)cccc1C(C)C)C7=O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate?

The InChIKey is NGXIAWOPYGEBOC-UHFFFAOYSA-J. The full InChI is InChI=1S/C82H62N2O20S4.4Na/c1-39(2)51-11-9-12-52(40(3)4)77(51)83-79(85)59-35-63(101-43-15-23-47(24-16-43)105(89,90)91)71-55-31-33-57-68-58(34-32-56(67(55)68)72-64(36-60(80(83)86)69(59)75(71)72)102-44-17-25-48(26-18-44)106(92,93)94)74-66(104-46-21-29-50(30-22-46)108(98,99)100)38-62-70-61(37-65(73(57)76(70)74)103-45-19-27-49(28-20-45)107(95,96)97)81(87)84(82(62)88)78-53(41(5)6)13-10-14-54(78)42(7)8;;;;/h9-42H,1-8H3,(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate?

tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate has a molecular weight of 1611.59 g/mol, XLogP of 5.53, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-[[7,22-bis[2,6-di(propan-2-yl)phenyl]-6,8,21,23-tetraoxo-26,34,36-tris(4-sulfonatophenoxy)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(30),2(36),3,5(35),9,11,13(31),14,16(32),17(34),18,20(33),24,26,28-pentadecaen-11-yl]oxy]benzenesulfonate is sourced from PubChem (CID 102082886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).