24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid

C48H24N10O10S2 — CID 136870405

About 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid

24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid (PubChem CID 136870405) has the molecular formula C48H24N10O10S2 and a molecular weight of 964.91 g/mol. Its IUPAC name is 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid.

Molecular Properties

• Compound Name: 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid
• PubChem CID: 136870405
• Molecular Formula: C48H24N10O10S2
• Molecular Weight: 964.91 g/mol
• Exact Mass: 964.11
• IUPAC Name: 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid
• SMILES: O=C1c2ccccc2C(=O)N1c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc([nH]c4nc(n1)-c1ccc(S(=O)(=O)O)cc1-4)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(N3C(=O)c4ccccc4C3=O)cc21
• InChI: InChI=1S/C48H24N10O10S2/c59-45-29-5-1-2-6-30(29)46(60)57(45)21-9-13-25-33(17-21)42-50-37(25)49-41-34-18-22(58-47(61)31-7-3-4-8-32(31)48(58)62)10-14-26(34)38(51-41)53-43-36-20-24(70(66,67)68)12-16-28(36)40(55-43)56-44-35-19-23(69(63,64)65)11-15-27(35)39(52-42)54-44/h1-20H,(H,63,64,65)(H,66,67,68)(H2,49,50,51,52,53,54,55,56)
• InChIKey: XRTDQVPDVBPLKQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 292.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.91
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid?

The IUPAC name of 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid (CID 136870405) is 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid.

What is the SMILES notation for 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid?

The canonical SMILES for 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid is O=C1c2ccccc2C(=O)N1c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc([nH]c4nc(n1)-c1ccc(S(=O)(=O)O)cc1-4)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(N3C(=O)c4ccccc4C3=O)cc21.

What is the InChIKey of 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid?

The InChIKey is XRTDQVPDVBPLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24N10O10S2/c59-45-29-5-1-2-6-30(29)46(60)57(45)21-9-13-25-33(17-21)42-50-37(25)49-41-34-18-22(58-47(61)31-7-3-4-8-32(31)48(58)62)10-14-26(34)38(51-41)53-43-36-20-24(70(66,67)68)12-16-28(36)40(55-43)56-44-35-19-23(69(63,64)65)11-15-27(35)39(52-42)54-44/h1-20H,(H,63,64,65)(H,66,67,68)(H2,49,50,51,52,53,54,55,56).

What are the key properties of 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid?

24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid has a molecular weight of 964.91 g/mol, XLogP of 6.87, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 24,33-bis(1,3-dioxoisoindol-2-yl)-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(36),2,4(9),5,7,10(40),12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,15-disulfonic acid is sourced from PubChem (CID 136870405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).