trisodium;(2E)-2-[(2E)-2-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide

C56H64N2Na3O18S4+ — CID 157263703

About trisodium;(2E)-2-[(2E)-2-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide

trisodium;(2E)-2-[(2E)-2-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide (PubChem CID 157263703) has the molecular formula C56H64N2Na3O18S4+ and a molecular weight of 1250.36 g/mol. Its IUPAC name is trisodium;(2E)-2-[(2E)-2-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(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-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
• PubChem CID: 157263703
• Molecular Formula: C56H64N2Na3O18S4+
• Molecular Weight: 1250.36 g/mol
• Exact Mass: 1249.27
• IUPAC Name: trisodium;(2E)-2-[(2E)-2-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
• SMILES: CC1(C)C(/C=C/C2=C3Oc4ccc(CCC(=O)CCCOCC(=O)O)cc4OC4=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/C56H66N2O15S3.3Na.O3S/c1-55(2)43-13-5-6-14-45(43)57(29-7-9-32-74(62,63)64)49(55)27-21-39-19-17-38-18-20-40(22-28-50-56(3,4)44-35-42(76(68,69)70)24-25-46(44)58(50)30-8-10-33-75(65,66)67)54-52(38)53(39)72-47-26-16-37(34-48(47)73-54)15-23-41(59)12-11-31-71-36-51(60)61;;;;1-4(2)3/h6,13-14,16,21-22,24-28,34-35,38H,7-12,15,17-20,23,29-33,36H2,1-4H3,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;3*+1;/p-2
• InChIKey: SRXGECDBZWJTFE-UHFFFAOYSA-L
• XLogP: -1.50
• TPSA: 308.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.36
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(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-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide (CID 157263703) is trisodium;(2E)-2-[(2E)-2-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(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-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(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-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide is CC1(C)C(/C=C/C2=C3Oc4ccc(CCC(=O)CCCOCC(=O)O)cc4OC4=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-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

The InChIKey is SRXGECDBZWJTFE-UHFFFAOYSA-L. The full InChI is InChI=1S/C56H66N2O15S3.3Na.O3S/c1-55(2)43-13-5-6-14-45(43)57(29-7-9-32-74(62,63)64)49(55)27-21-39-19-17-38-18-20-40(22-28-50-56(3,4)44-35-42(76(68,69)70)24-25-46(44)58(50)30-8-10-33-75(65,66)67)54-52(38)53(39)72-47-26-16-37(34-48(47)73-54)15-23-41(59)12-11-31-71-36-51(60)61;;;;1-4(2)3/h6,13-14,16,21-22,24-28,34-35,38H,7-12,15,17-20,23,29-33,36H2,1-4H3,(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;3*+1;/p-2.

What are the key properties of trisodium;(2E)-2-[(2E)-2-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide?

trisodium;(2E)-2-[(2E)-2-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide has a molecular weight of 1250.36 g/mol, XLogP of -1.50, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2E)-2-[(2E)-2-[6-[6-(carboxymethoxy)-3-oxohexyl]-17-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18)-pentaen-11-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 157263703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).