trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide

C48H52N2Na3O12S6+ — CID 159806491

About trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide

trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide (PubChem CID 159806491) has the molecular formula C48H52N2Na3O12S6+ and a molecular weight of 1110.32 g/mol. Its IUPAC name is trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
• PubChem CID: 159806491
• Molecular Formula: C48H52N2Na3O12S6+
• Molecular Weight: 1110.32 g/mol
• Exact Mass: 1109.15
• IUPAC Name: trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
• SMILES: CC1(C)C(/C=C/C2=C3Sc4ccccc4SC4=C3C(CC2)CC/C4=C\C=C2\N(CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2cc[c-]cc21.O=S(=O)=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C48H54N2O9S5.3Na.O3S/c1-47(2)36-13-5-6-14-38(36)49(27-9-11-29-62(51,52)53)42(47)25-21-33-19-17-32-18-20-34(46-44(32)45(33)60-40-15-7-8-16-41(40)61-46)22-26-43-48(3,4)37-31-35(64(57,58)59)23-24-39(37)50(43)28-10-12-30-63(54,55)56;;;;1-4(2)3/h6-8,13-16,21-26,31-32H,9-12,17-20,27-30H2,1-4H3,(H,51,52,53)(H,54,55,56)(H,57,58,59);;;;/q;3*+1;/p-2
• InChIKey: JEIUSKIKQUAXOA-UHFFFAOYSA-L
• XLogP: -0.46
• TPSA: 226.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.32
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

The IUPAC name of trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide (CID 159806491) is trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide.

What is the SMILES notation for trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

The canonical SMILES for trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide is CC1(C)C(/C=C/C2=C3Sc4ccccc4SC4=C3C(CC2)CC/C4=C\C=C2\N(CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2cc[c-]cc21.O=S(=O)=O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

The InChIKey is JEIUSKIKQUAXOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H54N2O9S5.3Na.O3S/c1-47(2)36-13-5-6-14-38(36)49(27-9-11-29-62(51,52)53)42(47)25-21-33-19-17-32-18-20-34(46-44(32)45(33)60-40-15-7-8-16-41(40)61-46)22-26-43-48(3,4)37-31-35(64(57,58)59)23-24-39(37)50(43)28-10-12-30-63(54,55)56;;;;1-4(2)3/h6-8,13-16,21-26,31-32H,9-12,17-20,27-30H2,1-4H3,(H,51,52,53)(H,54,55,56)(H,57,58,59);;;;/q;3*+1;/p-2.

What are the key properties of trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide has a molecular weight of 1110.32 g/mol, XLogP of -0.46, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2E)-2-[(2E)-2-[17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dithiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 159806491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).