pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate

C47H47ClK5NO18S6 — CID 59977396

About pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate

pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate (PubChem CID 59977396) has the molecular formula C47H47ClK5NO18S6 and a molecular weight of 1337.23 g/mol. Its IUPAC name is pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate.

Molecular Properties

• Compound Name: pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate
• PubChem CID: 59977396
• Molecular Formula: C47H47ClK5NO18S6
• Molecular Weight: 1337.23 g/mol
• Exact Mass: 1334.90
• IUPAC Name: pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])cc(SOO[O-])c5c4C3(C)C)CCC2)=C(CCCCS(=O)(=O)O)c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c21.[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C47H52ClNO18S6.5K/c1-46(2)36(34(12-5-7-22-70(52,53)54)35-17-13-30-24-32(68-66-64-50)26-39(73(61,62)63)42(30)43(35)46)18-14-28-10-9-11-29(45(28)48)16-20-40-47(3,4)44-37(49(40)21-6-8-23-71(55,56)57)19-15-31-25-33(72(58,59)60)27-38(41(31)44)69-67-65-51;;;;;/h13-20,24-27,50-51H,5-12,21-23H2,1-4H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;;/q;5*+1/p-5/b18-14+,29-16+,40-20+
• InChIKey: SJPLWSNHMIWVSA-VHIUBTHHSA-I
• XLogP: -7.45
• TPSA: 312.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1337.23
LogP ≤ 5	-7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate?

The IUPAC name of pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate (CID 59977396) is pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate.

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

The canonical SMILES for pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc5cc(S(=O)(=O)[O-])cc(SOO[O-])c5c4C3(C)C)CCC2)=C(CCCCS(=O)(=O)O)c2ccc3cc(SOO[O-])cc(S(=O)(=O)[O-])c3c21.[K+].[K+].[K+].[K+].[K+].

What is the InChIKey of pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate?

The InChIKey is SJPLWSNHMIWVSA-VHIUBTHHSA-I. The full InChI is InChI=1S/C47H52ClNO18S6.5K/c1-46(2)36(34(12-5-7-22-70(52,53)54)35-17-13-30-24-32(68-66-64-50)26-39(73(61,62)63)42(30)43(35)46)18-14-28-10-9-11-29(45(28)48)16-20-40-47(3,4)44-37(49(40)21-6-8-23-71(55,56)57)19-15-31-25-33(72(58,59)60)27-38(41(31)44)69-67-65-51;;;;;/h13-20,24-27,50-51H,5-12,21-23H2,1-4H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63);;;;;/q;5*+1/p-5/b18-14+,29-16+,40-20+;;;;;.

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

pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate has a molecular weight of 1337.23 g/mol, XLogP of -7.45, 21 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for pentapotassium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfobutyl)-9-sulfonatocyclopenta[a]naphthalen-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indole-7-sulfonate is sourced from PubChem (CID 59977396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).