trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate

C39H19N8Na3O11S3 — CID 101420224

About trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate

trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate (PubChem CID 101420224) has the molecular formula C39H19N8Na3O11S3 and a molecular weight of 940.80 g/mol. Its IUPAC name is trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate.

Molecular Properties

• Compound Name: trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate
• PubChem CID: 101420224
• Molecular Formula: C39H19N8Na3O11S3
• Molecular Weight: 940.80 g/mol
• Exact Mass: 940.00
• IUPAC Name: trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate
• SMILES: O=C([O-])c1ccc(-c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(S(=O)(=O)[O-])cc2-7)c2ccc(S(=O)(=O)O)cc62)-c2ccc(S(=O)(=O)[O-])cc2-5)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C39H22N8O11S3.3Na/c48-39(49)18-3-1-17(2-4-18)19-5-9-23-27(13-19)35-40-31(23)42-36-29-15-21(60(53,54)55)7-11-25(29)33(44-36)46-38-30-16-22(61(56,57)58)8-12-26(30)34(47-38)45-37-28-14-20(59(50,51)52)6-10-24(28)32(41-35)43-37;;;/h1-16H,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,40,41,42,43,44,45,46,47);;;/q;3*+1/p-3
• InChIKey: JPEBVMQQWICKCP-UHFFFAOYSA-K
• XLogP: -5.03
• TPSA: 317.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.80
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate?

The IUPAC name of trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate (CID 101420224) is trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate.

What is the SMILES notation for trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate?

The canonical SMILES for trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate is O=C([O-])c1ccc(-c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(S(=O)(=O)[O-])cc2-7)c2ccc(S(=O)(=O)O)cc62)-c2ccc(S(=O)(=O)[O-])cc2-5)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate?

The InChIKey is JPEBVMQQWICKCP-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H22N8O11S3.3Na/c48-39(49)18-3-1-17(2-4-18)19-5-9-23-27(13-19)35-40-31(23)42-36-29-15-21(60(53,54)55)7-11-25(29)33(44-36)46-38-30-16-22(61(56,57)58)8-12-26(30)34(47-38)45-37-28-14-20(59(50,51)52)6-10-24(28)32(41-35)43-37;;;/h1-16H,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,40,41,42,43,44,45,46,47);;;/q;3*+1/p-3.

What are the key properties of trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate?

trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate has a molecular weight of 940.80 g/mol, XLogP of -5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-(24-sulfo-15,33-disulfonato-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)benzoate is sourced from PubChem (CID 101420224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).