decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate

C91H92Cl2N4Na10O36S12+2 — CID 161367916

About decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate

decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate (PubChem CID 161367916) has the molecular formula C91H92Cl2N4Na10O36S12+2 and a molecular weight of 2503.34 g/mol. Its IUPAC name is decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate.

Molecular Properties

• Compound Name: decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate
• PubChem CID: 161367916
• Molecular Formula: C91H92Cl2N4Na10O36S12+2
• Molecular Weight: 2503.34 g/mol
• Exact Mass: 2500.05
• IUPAC Name: decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate
• SMILES: CC1(C)C(C=CC2=C(Cl)C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])cc(SOO[O-])c5c4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c21.CC1(C)C(C=CC2=C(Cl)C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])cc(SOO[O-])c5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C46H51ClN2O18S6.C45H49ClN2O18S6.10Na/c1-45(2)38(48(20-5-7-22-70(52,53)54)34-17-13-31-25-33(72(58,59)60)27-36(69-67-65-51)40(31)42(34)45)18-14-28-10-9-11-29(44(28)47)15-19-39-46(3,4)43-35(49(39)21-6-8-23-71(55,56)57)16-12-30-24-32(68-66-64-50)26-37(41(30)43)73(61,62)63;1-44(2)37(47(19-5-7-21-69(51,52)53)33-16-12-30-24-32(71(57,58)59)26-35(68-66-64-50)39(30)41(33)44)17-13-27-9-10-28(43(27)46)14-18-38-45(3,4)42-34(48(38)20-6-8-22-70(54,55)56)15-11-29-23-31(67-65-63-49)25-36(40(29)42)72(60,61)62;;;;;;;;;;/h12-19,24-27H,5-11,20-23H2,1-4H3,(H5-,50,51,52,53,54,55,56,57,58,59,60,61,62,63);11-18,23-26H,5-10,19-22H2,1-4H3,(H5-,49,50,51,52,53,54,55,56,57,58,59,60,61,62);;;;;;;;;;/q;;10*+1/p-8
• InChIKey: NUQPUWDVDCQYBR-UHFFFAOYSA-F
• XLogP: -17.40
• TPSA: 630.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2503.34
LogP ≤ 5	-17.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

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 decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate?

The IUPAC name of decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate (CID 161367916) is decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate.

What is the SMILES notation for decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate?

The canonical SMILES for decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate is CC1(C)C(C=CC2=C(Cl)C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])cc(SOO[O-])c5c4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c21.CC1(C)C(C=CC2=C(Cl)C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])cc(SOO[O-])c5c4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate?

The InChIKey is NUQPUWDVDCQYBR-UHFFFAOYSA-F. The full InChI is InChI=1S/C46H51ClN2O18S6.C45H49ClN2O18S6.10Na/c1-45(2)38(48(20-5-7-22-70(52,53)54)34-17-13-31-25-33(72(58,59)60)27-36(69-67-65-51)40(31)42(34)45)18-14-28-10-9-11-29(44(28)47)15-19-39-46(3,4)43-35(49(39)21-6-8-23-71(55,56)57)16-12-30-24-32(68-66-64-50)26-37(41(30)43)73(61,62)63;1-44(2)37(47(19-5-7-21-69(51,52)53)33-16-12-30-24-32(71(57,58)59)26-35(68-66-64-50)39(30)41(33)44)17-13-27-9-10-28(43(27)46)14-18-38-45(3,4)42-34(48(38)20-6-8-22-70(54,55)56)15-11-29-23-31(67-65-63-49)25-36(40(29)42)72(60,61)62;;;;;;;;;;/h12-19,24-27H,5-11,20-23H2,1-4H3,(H5-,50,51,52,53,54,55,56,57,58,59,60,61,62,63);11-18,23-26H,5-10,19-22H2,1-4H3,(H5-,49,50,51,52,53,54,55,56,57,58,59,60,61,62);;;;;;;;;;/q;;10*+1/p-8.

What are the key properties of decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate?

decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate has a molecular weight of 2503.34 g/mol, XLogP of -17.40, 42 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for decasodium;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate;(2E)-2-[2-[2-chloro-3-[2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatobenzo[e]indol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate is sourced from PubChem (CID 161367916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).