(2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride

C45H65ClN2O10 — CID 154704836

About (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride

(2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride (PubChem CID 154704836) has the molecular formula C45H65ClN2O10 and a molecular weight of 829.47 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride
• PubChem CID: 154704836
• Molecular Formula: C45H65ClN2O10
• Molecular Weight: 829.47 g/mol
• Exact Mass: 828.43
• IUPAC Name: (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride
• SMILES: C#CCOCCOCCOCCOCCOc1ccc2c(c1)C(C)(C)/C(=C/C=C/C1=[N+](C)c3ccc(OCCOCCOCCOCCOC)cc3C1(C)C)N2C.[Cl-]
• InChI: InChI=1S/C45H65N2O10.ClH/c1-9-17-49-20-21-51-24-25-53-27-29-55-31-33-57-37-14-16-41-39(35-37)45(4,5)43(47(41)7)12-10-11-42-44(2,3)38-34-36(13-15-40(38)46(42)6)56-32-30-54-28-26-52-23-22-50-19-18-48-8;/h1,10-16,34-35H,17-33H2,2-8H3;1H/q+1;/p-1
• InChIKey: QGHYDHVFAUHMTA-UHFFFAOYSA-M
• XLogP: 2.72
• TPSA: 98.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride?

The IUPAC name of (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride (CID 154704836) is (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride.

What is the SMILES notation for (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride?

The canonical SMILES for (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride is C#CCOCCOCCOCCOCCOc1ccc2c(c1)C(C)(C)/C(=C/C=C/C1=[N+](C)c3ccc(OCCOCCOCCOCCOC)cc3C1(C)C)N2C.[Cl-].

What is the InChIKey of (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride?

The InChIKey is QGHYDHVFAUHMTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H65N2O10.ClH/c1-9-17-49-20-21-51-24-25-53-27-29-55-31-33-57-37-14-16-41-39(35-37)45(4,5)43(47(41)7)12-10-11-42-44(2,3)38-34-36(13-15-40(38)46(42)6)56-32-30-54-28-26-52-23-22-50-19-18-48-8;/h1,10-16,34-35H,17-33H2,2-8H3;1H/q+1;/p-1.

What are the key properties of (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride?

(2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride has a molecular weight of 829.47 g/mol, XLogP of 2.72, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-3-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-1,3,3-trimethyl-5-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]indole chloride is sourced from PubChem (CID 154704836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).