(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C50H67ClN2O16S3-2 — CID 140652386

About (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140652386) has the molecular formula C50H67ClN2O16S3-2 and a molecular weight of 1083.74 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140652386
• Molecular Formula: C50H67ClN2O16S3-2
• Molecular Weight: 1083.74 g/mol
• Exact Mass: 1082.34
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCOCCOCCOCCOCCOC)=C2Cl)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C50H69ClN2O16S3/c1-5-52-43-18-16-39(71(59,60)61)35-41(43)49(2,22-10-34-70(56,57)58)45(52)20-14-37-11-9-12-38(48(37)51)15-21-46-50(3,23-25-66-28-29-68-32-33-69-31-30-67-27-26-65-4)42-36-40(72(62,63)64)17-19-44(42)53(46)24-8-6-7-13-47(54)55/h14-21,35-36H,5-13,22-34H2,1-4H3,(H3-,54,55,56,57,58,59,60,61,62,63,64)/p-2
• InChIKey: HFXYPLXIPOOJHZ-UHFFFAOYSA-L
• XLogP: 6.77
• TPSA: 261.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.74
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 140652386) is (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCOCCOCCOCCOCCOC)=C2Cl)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is HFXYPLXIPOOJHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C50H69ClN2O16S3/c1-5-52-43-18-16-39(71(59,60)61)35-41(43)49(2,22-10-34-70(56,57)58)45(52)20-14-37-11-9-12-38(48(37)51)15-21-46-50(3,23-25-66-28-29-68-32-33-69-31-30-67-27-26-65-4)42-36-40(72(62,63)64)17-19-44(42)53(46)24-8-6-7-13-47(54)55/h14-21,35-36H,5-13,22-34H2,1-4H3,(H3-,54,55,56,57,58,59,60,61,62,63,64)/p-2.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1083.74 g/mol, XLogP of 6.77, 31 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140652386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).