disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate

C97H106N4Na2O16S6 — CID 59875401

About disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate

disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate (PubChem CID 59875401) has the molecular formula C97H106N4Na2O16S6 and a molecular weight of 1822.31 g/mol. Its IUPAC name is disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
• PubChem CID: 59875401
• Molecular Formula: C97H106N4Na2O16S6
• Molecular Weight: 1822.31 g/mol
• Exact Mass: 1820.57
• IUPAC Name: disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
• SMILES: CCOC(=O)C1CC(/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=C(SCCCSC2=C(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CC(C(=O)OCC)C/C2=C\C=C2\N(CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)/C(=C/C=C2/N(CCCSOO[O-])c3ccc4ccccc4c3C2(C)C)C1.[Na+].[Na+]
• InChI: InChI=1S/C97H108N4O16S6.2Na/c1-11-114-92(102)72-60-68(38-46-82-94(3,4)86-74-30-17-13-26-64(74)34-42-78(86)98(82)50-21-56-120-117-116-104)90(69(61-72)39-47-83-95(5,6)87-75-31-18-14-27-65(75)35-43-79(87)99(83)51-22-57-121(105,106)107)118-54-25-55-119-91-70(40-48-84-96(7,8)88-76-32-19-15-28-66(76)36-44-80(88)100(84)52-23-58-122(108,109)110)62-73(93(103)115-12-2)63-71(91)41-49-85-97(9,10)89-77-33-20-16-29-67(77)37-45-81(89)101(85)53-24-59-123(111,112)113;;/h13-20,26-49,72-73H,11-12,21-25,50-63H2,1-10H3,(H2-2,104,105,106,107,108,109,110,111,112,113);;/q;2*+1/p-2
• InChIKey: DQHHCFMYFDNJBW-UHFFFAOYSA-L
• XLogP: 12.47
• TPSA: 278.22 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.31
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?

The IUPAC name of disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate (CID 59875401) is disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate.

What is the SMILES notation for disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?

The canonical SMILES for disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate is CCOC(=O)C1CC(/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=C(SCCCSC2=C(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CC(C(=O)OCC)C/C2=C\C=C2\N(CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)/C(=C/C=C2/N(CCCSOO[O-])c3ccc4ccccc4c3C2(C)C)C1.[Na+].[Na+].

What is the InChIKey of disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?

The InChIKey is DQHHCFMYFDNJBW-UHFFFAOYSA-L. The full InChI is InChI=1S/C97H108N4O16S6.2Na/c1-11-114-92(102)72-60-68(38-46-82-94(3,4)86-74-30-17-13-26-64(74)34-42-78(86)98(82)50-21-56-120-117-116-104)90(69(61-72)39-47-83-95(5,6)87-75-31-18-14-27-65(75)35-43-79(87)99(83)51-22-57-121(105,106)107)118-54-25-55-119-91-70(40-48-84-96(7,8)88-76-32-19-15-28-66(76)36-44-80(88)100(84)52-23-58-122(108,109)110)62-73(93(103)115-12-2)63-71(91)41-49-85-97(9,10)89-77-33-20-16-29-67(77)37-45-81(89)101(85)53-24-59-123(111,112)113;;/h13-20,26-49,72-73H,11-12,21-25,50-63H2,1-10H3,(H2-2,104,105,106,107,108,109,110,111,112,113);;/q;2*+1/p-2.

What are the key properties of disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?

disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate has a molecular weight of 1822.31 g/mol, XLogP of 12.47, 34 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[(2E)-2-[(2E)-2-[2-[3-[(6E)-6-[(2E)-2-[1,1-dimethyl-3-(3-oxidoperoxysulfanylpropyl)benzo[e]indol-2-ylidene]ethylidene]-2-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-4-ethoxycarbonylcyclohexen-1-yl]sulfanylpropylsulfanyl]-3-[(E)-2-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59875401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).