(2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate

C52H65N2O23S5-3 — CID 157080741

About (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate

(2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate (PubChem CID 157080741) has the molecular formula C52H65N2O23S5-3 and a molecular weight of 1246.42 g/mol. Its IUPAC name is (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate
• PubChem CID: 157080741
• Molecular Formula: C52H65N2O23S5-3
• Molecular Weight: 1246.42 g/mol
• Exact Mass: 1245.26
• IUPAC Name: (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate
• SMILES: COCCOCCOCCC1(C)C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOCCOC)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21
• InChI: InChI=1S/C52H68N2O23S5/c1-51(17-21-74-27-29-76-25-23-72-3)46(53(19-7-5-6-12-48(55)56)42-15-13-38-40(49(42)51)32-36(79(60,61)62)34-44(38)81(66,67)68)10-8-11-47-52(2,18-22-75-28-30-77-26-24-73-4)50-41-33-37(80(63,64)65)35-45(82(69,70)71)39(41)14-16-43(50)54(47)20-9-31-78(57,58)59/h8,10-11,13-16,32-35H,5-7,9,12,17-31H2,1-4H3,(H5-,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71)/p-3
• InChIKey: ADMYNGOCQQIVCB-UHFFFAOYSA-K
• XLogP: 4.25
• TPSA: 382.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1246.42
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate (CID 157080741) is (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate.

What is the SMILES notation for (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate?

The canonical SMILES for (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate is COCCOCCOCCC1(C)C(/C=C/C=C2/N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOCCOC)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.

What is the InChIKey of (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate?

The InChIKey is ADMYNGOCQQIVCB-UHFFFAOYSA-K. The full InChI is InChI=1S/C52H68N2O23S5/c1-51(17-21-74-27-29-76-25-23-72-3)46(53(19-7-5-6-12-48(55)56)42-15-13-38-40(49(42)51)32-36(79(60,61)62)34-44(38)81(66,67)68)10-8-11-47-52(2,18-22-75-28-30-77-26-24-73-4)50-41-33-37(80(63,64)65)35-45(82(69,70)71)39(41)14-16-43(50)54(47)20-9-31-78(57,58)59/h8,10-11,13-16,32-35H,5-7,9,12,17-31H2,1-4H3,(H5-,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71)/p-3.

What are the key properties of (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate?

(2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate has a molecular weight of 1246.42 g/mol, XLogP of 4.25, 34 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(5-carboxypentyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-[(E)-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-methyl-6,8-disulfonato-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 157080741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).