2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine

C38H56N3O6+ — CID 130209812

About 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine

2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine (PubChem CID 130209812) has the molecular formula C38H56N3O6+ and a molecular weight of 650.88 g/mol. Its IUPAC name is 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine
• PubChem CID: 130209812
• Molecular Formula: C38H56N3O6+
• Molecular Weight: 650.88 g/mol
• Exact Mass: 650.42
• IUPAC Name: 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine
• SMILES: COCCOCCOCCOCCN1/C(=C/C=C/C2=[N+](CCOCCOCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C38H56N3O6/c1-37(2)31-11-6-8-13-33(31)40(18-21-44-26-25-43-20-17-39)35(37)15-10-16-36-38(3,4)32-12-7-9-14-34(32)41(36)19-22-45-27-28-47-30-29-46-24-23-42-5/h6-16H,17-30,39H2,1-5H3/q+1
• InChIKey: PRLGKSOCVWBPSC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 87.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.88
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine?

The IUPAC name of 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine (CID 130209812) is 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine.

What is the SMILES notation for 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine?

The canonical SMILES for 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine is COCCOCCOCCOCCN1/C(=C/C=C/C2=[N+](CCOCCOCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine?

The InChIKey is PRLGKSOCVWBPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N3O6/c1-37(2)31-11-6-8-13-33(31)40(18-21-44-26-25-43-20-17-39)35(37)15-10-16-36-38(3,4)32-12-7-9-14-34(32)41(36)19-22-45-27-28-47-30-29-46-24-23-42-5/h6-16H,17-30,39H2,1-5H3/q+1.

What are the key properties of 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine?

2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine has a molecular weight of 650.88 g/mol, XLogP of 4.99, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[(E,3E)-3-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 130209812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).