3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+)

C61H39N9O8S2V — CID 162056133

About 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+)

3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+) (PubChem CID 162056133) has the molecular formula C61H39N9O8S2V and a molecular weight of 1141.12 g/mol. Its IUPAC name is 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+).

Molecular Properties

• Compound Name: 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+)
• PubChem CID: 162056133
• Molecular Formula: C61H39N9O8S2V
• Molecular Weight: 1141.12 g/mol
• Exact Mass: 1140.18
• IUPAC Name: 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+)
• SMILES: CCN1C(=O)c2ccc(S(=O)(=O)CCCS(=O)(=O)O)cc2C1=O.O=[V+2].c1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21
• InChI: InChI=1S/C48H24N8.C13H15NO7S2.O.V/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;1-2-14-12(15)10-5-4-9(8-11(10)13(14)16)22(17,18)6-3-7-23(19,20)21;;/h1-24H;4-5,8H,2-3,6-7H2,1H3,(H,19,20,21);;/q-2;;;+2
• InChIKey: GNSMTHYTCUEEJQ-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 248.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.12
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+)?

The IUPAC name of 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+) (CID 162056133) is 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+).

What is the SMILES notation for 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+)?

The canonical SMILES for 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+) is CCN1C(=O)c2ccc(S(=O)(=O)CCCS(=O)(=O)O)cc2C1=O.O=[V+2].c1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccccc5cc41)-c1cc4ccccc4cc1-3)c1cc3ccccc3cc21.

What is the InChIKey of 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+)?

The InChIKey is GNSMTHYTCUEEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24N8.C13H15NO7S2.O.V/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;1-2-14-12(15)10-5-4-9(8-11(10)13(14)16)22(17,18)6-3-7-23(19,20)21;;/h1-24H;4-5,8H,2-3,6-7H2,1H3,(H,19,20,21);;/q-2;;;+2.

What are the key properties of 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+)?

3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+) has a molecular weight of 1141.12 g/mol, XLogP of 10.97, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethyl-1,3-dioxoisoindol-5-yl)sulfonylpropane-1-sulfonic acid;2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene;oxovanadium(2+) is sourced from PubChem (CID 162056133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).