pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)

C61H73FN7Na5O22S6 — CID 158283877

About pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)

pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) (PubChem CID 158283877) has the molecular formula C61H73FN7Na5O22S6 and a molecular weight of 1582.63 g/mol. Its IUPAC name is pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide).

Molecular Properties

• Compound Name: pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)
• PubChem CID: 158283877
• Molecular Formula: C61H73FN7Na5O22S6
• Molecular Weight: 1582.63 g/mol
• Exact Mass: 1581.26
• IUPAC Name: pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)
• SMILES: O=S(=O)=O.O=S(=O)=O.[CH2-]CCN1/C(=C/C=C2\CC(C(=O)NCCOCCOCCOCCN=[N+]=[N-])CC(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc5[c-]cc(S(=O)(=O)[O-])cc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C61H77FN7O16S4.5Na.2O3S/c1-6-26-68-53-21-18-47(67(27-9-36-86(71,72)73)28-10-37-87(74,75)76)41-51(53)60(2,3)55(68)22-16-44-39-46(59(70)64-24-30-83-32-34-85-35-33-84-31-25-65-66-63)40-45(57(44)49-12-7-8-13-52(49)62)17-23-56-61(4,5)58-50-42-48(89(80,81)82)19-14-43(50)15-20-54(58)69(56)29-11-38-88(77,78)79;;;;;;2*1-4(2)3/h7-8,12-13,15-23,41-42,46H,1,6,9-11,24-40H2,2-5H3,(H,64,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;;/q-1;5*+1;;/p-4
• InChIKey: FWVUUJPXJBEZNV-UHFFFAOYSA-J
• XLogP: -9.59
• TPSA: 446.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1582.63
LogP ≤ 5	-9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)?

The IUPAC name of pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) (CID 158283877) is pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide).

What is the SMILES notation for pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)?

The canonical SMILES for pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) is O=S(=O)=O.O=S(=O)=O.[CH2-]CCN1/C(=C/C=C2\CC(C(=O)NCCOCCOCCOCCN=[N+]=[N-])CC(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc5[c-]cc(S(=O)(=O)[O-])cc5c4C3(C)C)=C2c2ccccc2F)C(C)(C)c2cc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)?

The InChIKey is FWVUUJPXJBEZNV-UHFFFAOYSA-J. The full InChI is InChI=1S/C61H77FN7O16S4.5Na.2O3S/c1-6-26-68-53-21-18-47(67(27-9-36-86(71,72)73)28-10-37-87(74,75)76)41-51(53)60(2,3)55(68)22-16-44-39-46(59(70)64-24-30-83-32-34-85-35-33-84-31-25-65-66-63)40-45(57(44)49-12-7-8-13-52(49)62)17-23-56-61(4,5)58-50-42-48(89(80,81)82)19-14-43(50)15-20-54(58)69(56)29-11-38-88(77,78)79;;;;;;2*1-4(2)3/h7-8,12-13,15-23,41-42,46H,1,6,9-11,24-40H2,2-5H3,(H,64,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;;/q-1;5*+1;;/p-4.

What are the key properties of pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)?

pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) has a molecular weight of 1582.63 g/mol, XLogP of -9.59, 33 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;2-[(E)-2-[(3E)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-3-[(2E)-2-[5-[bis(3-sulfonatopropyl)amino]-3,3-dimethyl-1-propylindol-2-ylidene]ethylidene]-2-(2-fluorophenyl)cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-sulfonatopropyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) is sourced from PubChem (CID 158283877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).