(2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)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

C44H55ClN2O13S3-2 — CID 140652454

About (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)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-methoxyethoxy)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 140652454) has the molecular formula C44H55ClN2O13S3-2 and a molecular weight of 951.58 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)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-methoxyethoxy)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: 140652454
• Molecular Formula: C44H55ClN2O13S3-2
• Molecular Weight: 951.58 g/mol
• Exact Mass: 950.26
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)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)CCOCCOC)=C2Cl)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C44H57ClN2O13S3/c1-5-46-37-18-16-33(62(53,54)55)29-35(37)43(2,22-10-28-61(50,51)52)39(46)20-14-31-11-9-12-32(42(31)45)15-21-40-44(3,23-25-60-27-26-59-4)36-30-34(63(56,57)58)17-19-38(36)47(40)24-8-6-7-13-41(48)49/h14-21,29-30H,5-13,22-28H2,1-4H3,(H3-,48,49,50,51,52,53,54,55,56,57,58)/p-2
• InChIKey: BEGWLIDSQGGLFB-UHFFFAOYSA-L
• XLogP: 6.72
• TPSA: 233.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.58
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-methoxyethoxy)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-methoxyethoxy)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 140652454) is (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)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)CCOCCOC)=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-methoxyethoxy)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 BEGWLIDSQGGLFB-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H57ClN2O13S3/c1-5-46-37-18-16-33(62(53,54)55)29-35(37)43(2,22-10-28-61(50,51)52)39(46)20-14-31-11-9-12-32(42(31)45)15-21-40-44(3,23-25-60-27-26-59-4)36-30-34(63(56,57)58)17-19-38(36)47(40)24-8-6-7-13-41(48)49/h14-21,29-30H,5-13,22-28H2,1-4H3,(H3-,48,49,50,51,52,53,54,55,56,57,58)/p-2.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[1-(5-carboxypentyl)-3-[2-(2-methoxyethoxy)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-methoxyethoxy)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 951.58 g/mol, XLogP of 6.72, 22 rotatable bonds, 1 hydrogen bond donors, and 13 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-methoxyethoxy)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 140652454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).