heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate

C141H150ClN15Na7O30S7+3 — CID 158991761

About heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate

heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate (PubChem CID 158991761) has the molecular formula C141H150ClN15Na7O30S7+3 and a molecular weight of 2955.68 g/mol. Its IUPAC name is heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate.

Molecular Properties

• Compound Name: heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate
• PubChem CID: 158991761
• Molecular Formula: C141H150ClN15Na7O30S7+3
• Molecular Weight: 2955.68 g/mol
• Exact Mass: 2952.77
• IUPAC Name: heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate
• SMILES: CN(C)c1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc5c(S(=O)(=O)[O-])cc(SOO[O-])cc5c4C3(C)C)=C1Cl)N2CCCS(=O)(=O)[O-].CN(C)c1ccc2c3c1cccc3c(=CC=CC=CC1=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc4c(SOO[O-])cc(S(=O)(=O)[O-])cc4c3C1(C)C)n2C.CN(C)c1ccc2cccc3c(=CC=CC=CC4=[N+](CCCCCC(=O)NCCN5C(=O)C=CC5=O)c5ccc6c(SOO[O-])cc(S(=O)(=O)[O-])cc6c5C4(C)C)n(C)c1c23.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C51H60ClN5O12S3.2C45H47N5O9S2.7Na/c1-50(2)39-30-35(54(5)6)17-19-40(39)55(27-11-29-71(62,63)64)43(50)21-15-33-12-10-13-34(49(33)52)16-22-44-51(3,4)48-38-31-36(70-69-68-61)32-42(72(65,66)67)37(38)18-20-41(48)56(44)26-9-7-8-14-45(58)53-25-28-57-46(59)23-24-47(57)60;1-45(2)38(16-9-6-8-15-34-32-14-12-13-29-18-20-36(47(3)4)44(42(29)32)48(34)5)49(25-11-7-10-17-39(51)46-24-26-50-40(52)22-23-41(50)53)35-21-19-31-33(43(35)45)27-30(61(55,56)57)28-37(31)60-59-58-54;1-45(2)39(16-9-6-8-15-35-32-14-12-13-31-34(47(3)4)20-21-36(43(31)32)48(35)5)49(25-11-7-10-17-40(51)46-24-26-50-41(52)22-23-42(50)53)37-19-18-30-33(44(37)45)27-29(61(55,56)57)28-38(30)60-59-58-54;;;;;;;/h15-24,30-32H,7-14,25-29H2,1-6H3,(H3-,53,58,61,62,63,64,65,66,67);2*6,8-9,12-16,18-23,27-28H,7,10-11,17,24-26H2,1-5H3,(H2-,46,51,54,55,56,57);;;;;;;/q;;;7*+1/p-4
• InChIKey: FITXJAZPSALCBA-UHFFFAOYSA-J
• XLogP: -4.23
• TPSA: 584.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 55
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2955.68
LogP ≤ 5	-4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate?

The IUPAC name of heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate (CID 158991761) is heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate.

What is the SMILES notation for heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate?

The canonical SMILES for heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate is CN(C)c1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc5c(S(=O)(=O)[O-])cc(SOO[O-])cc5c4C3(C)C)=C1Cl)N2CCCS(=O)(=O)[O-].CN(C)c1ccc2c3c1cccc3c(=CC=CC=CC1=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc4c(SOO[O-])cc(S(=O)(=O)[O-])cc4c3C1(C)C)n2C.CN(C)c1ccc2cccc3c(=CC=CC=CC4=[N+](CCCCCC(=O)NCCN5C(=O)C=CC5=O)c5ccc6c(SOO[O-])cc(S(=O)(=O)[O-])cc6c5C4(C)C)n(C)c1c23.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate?

The InChIKey is FITXJAZPSALCBA-UHFFFAOYSA-J. The full InChI is InChI=1S/C51H60ClN5O12S3.2C45H47N5O9S2.7Na/c1-50(2)39-30-35(54(5)6)17-19-40(39)55(27-11-29-71(62,63)64)43(50)21-15-33-12-10-13-34(49(33)52)16-22-44-51(3,4)48-38-31-36(70-69-68-61)32-42(72(65,66)67)37(38)18-20-41(48)56(44)26-9-7-8-14-45(58)53-25-28-57-46(59)23-24-47(57)60;1-45(2)38(16-9-6-8-15-34-32-14-12-13-29-18-20-36(47(3)4)44(42(29)32)48(34)5)49(25-11-7-10-17-39(51)46-24-26-50-40(52)22-23-41(50)53)35-21-19-31-33(43(35)45)27-30(61(55,56)57)28-37(31)60-59-58-54;1-45(2)39(16-9-6-8-15-35-32-14-12-13-31-34(47(3)4)20-21-36(43(31)32)48(35)5)49(25-11-7-10-17-40(51)46-24-26-50-41(52)22-23-42(50)53)37-19-18-30-33(44(37)45)27-29(61(55,56)57)28-38(30)60-59-58-54;;;;;;;/h15-24,30-32H,7-14,25-29H2,1-6H3,(H3-,53,58,61,62,63,64,65,66,67);2*6,8-9,12-16,18-23,27-28H,7,10-11,17,24-26H2,1-5H3,(H2-,46,51,54,55,56,57);;;;;;;/q;;;7*+1/p-4.

What are the key properties of heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate?

heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate has a molecular weight of 2955.68 g/mol, XLogP of -4.23, 55 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for heptasodium;2-[2-[2-chloro-3-[2-[5-(dimethylamino)-3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-8-oxidoperoxysulfanylbenzo[e]indol-3-ium-6-sulfonate;2-[5-[6-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate;2-[5-[8-(dimethylamino)-1-methylbenzo[cd]indol-2-ylidene]penta-1,3-dienyl]-3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1,1-dimethyl-6-oxidoperoxysulfanylbenzo[e]indol-3-ium-8-sulfonate is sourced from PubChem (CID 158991761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).