2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane

C55H70N2O23S5-4 — CID 160830056

About 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane

2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane (PubChem CID 160830056) has the molecular formula C55H70N2O23S5-4 and a molecular weight of 1287.49 g/mol. Its IUPAC name is 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane.

Molecular Properties

• Compound Name: 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane
• PubChem CID: 160830056
• Molecular Formula: C55H70N2O23S5-4
• Molecular Weight: 1287.49 g/mol
• Exact Mass: 1286.30
• IUPAC Name: 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane
• SMILES: C.COCCOCCOCCOCCOCCOCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C54H70N2O23S5.CH4/c1-53(2)48(55(20-10-6-9-14-50(57)58)44-17-15-40-42(51(44)53)34-38(81(62,63)64)36-46(40)83(68,69)70)12-7-5-8-13-49-54(3,19-11-33-80(59,60)61)52-43-35-39(82(65,66)67)37-47(84(71,72)73)41(43)16-18-45(52)56(49)21-22-75-25-26-77-29-30-79-32-31-78-28-27-76-24-23-74-4;/h5,7-8,12-13,15-18,34-37H,6,9-11,14,19-33H2,1-4H3,(H5-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73);1H4/p-4
• InChIKey: SGRJCZQULMLRPW-UHFFFAOYSA-J
• XLogP: 5.10
• TPSA: 384.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.49
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane?

The IUPAC name of 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane (CID 160830056) is 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane.

What is the SMILES notation for 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane?

The canonical SMILES for 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane is C.COCCOCCOCCOCCOCCOCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane?

The InChIKey is SGRJCZQULMLRPW-UHFFFAOYSA-J. The full InChI is InChI=1S/C54H70N2O23S5.CH4/c1-53(2)48(55(20-10-6-9-14-50(57)58)44-17-15-40-42(51(44)53)34-38(81(62,63)64)36-46(40)83(68,69)70)12-7-5-8-13-49-54(3,19-11-33-80(59,60)61)52-43-35-39(82(65,66)67)37-47(84(71,72)73)41(43)16-18-45(52)56(49)21-22-75-25-26-77-29-30-79-32-31-78-28-27-76-24-23-74-4;/h5,7-8,12-13,15-18,34-37H,6,9-11,14,19-33H2,1-4H3,(H5-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73);1H4/p-4.

What are the key properties of 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane?

2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane has a molecular weight of 1287.49 g/mol, XLogP of 5.10, 35 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate;methane is sourced from PubChem (CID 160830056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).