(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

C49H54N2O19S5-4 — CID 140616094

About (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 140616094) has the molecular formula C49H54N2O19S5-4 and a molecular weight of 1135.30 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 140616094
• Molecular Formula: C49H54N2O19S5-4
• Molecular Weight: 1135.30 g/mol
• Exact Mass: 1134.19
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOC)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C49H58N2O19S5/c1-5-50-39-20-18-35-37(29-33(72(57,58)59)31-41(35)74(63,64)65)46(39)48(2,22-14-28-71(54,55)56)43(50)15-10-7-6-8-11-16-44-49(3,23-25-70-27-26-69-4)47-38-30-34(73(60,61)62)32-42(75(66,67)68)36(38)19-21-40(47)51(44)24-13-9-12-17-45(52)53/h6-8,10-11,15-16,18-21,29-32H,5,9,12-14,17,22-28H2,1-4H3,(H5-,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-4
• InChIKey: PZXAJQTZFIDDQJ-UHFFFAOYSA-J
• XLogP: 5.34
• TPSA: 348.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.30
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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 (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 140616094) is (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOC)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is PZXAJQTZFIDDQJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C49H58N2O19S5/c1-5-50-39-20-18-35-37(29-33(72(57,58)59)31-41(35)74(63,64)65)46(39)48(2,22-14-28-71(54,55)56)43(50)15-10-7-6-8-11-16-44-49(3,23-25-70-27-26-69-4)47-38-30-34(73(60,61)62)32-42(75(66,67)68)36(38)19-21-40(47)51(44)24-13-9-12-17-45(52)53/h6-8,10-11,15-16,18-21,29-32H,5,9,12-14,17,22-28H2,1-4H3,(H5-,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-4.

What are the key properties of (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

(2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1135.30 g/mol, XLogP of 5.34, 25 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-7-[3-(5-carboxypentyl)-1-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 140616094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).