N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride

C44H66Cl2N4O6 — CID 86276381

About N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride

N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride (PubChem CID 86276381) has the molecular formula C44H66Cl2N4O6 and a molecular weight of 817.94 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride
• PubChem CID: 86276381
• Molecular Formula: C44H66Cl2N4O6
• Molecular Weight: 817.94 g/mol
• Exact Mass: 816.44
• IUPAC Name: N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.Cl.[Cl-]
• InChI: InChI=1S/C44H64N4O6.2ClH/c1-43(2)36-16-11-13-18-38(36)47(5)40(43)20-8-6-9-21-41-44(3,4)37-17-12-14-19-39(37)48(41)25-15-7-10-22-42(49)46-24-27-51-29-31-53-33-35-54-34-32-52-30-28-50-26-23-45;;/h6,8-9,11-14,16-21H,7,10,15,22-35,45H2,1-5H3;2*1H
• InChIKey: MQNJWJLJPFPLFP-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 107.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	817.94
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride?

The IUPAC name of N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride (CID 86276381) is N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride.

What is the SMILES notation for N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride?

The canonical SMILES for N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCOCCOCCOCCOCCOCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.Cl.[Cl-].

What is the InChIKey of N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride?

The InChIKey is MQNJWJLJPFPLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N4O6.2ClH/c1-43(2)36-16-11-13-18-38(36)47(5)40(43)20-8-6-9-21-41-44(3,4)37-17-12-14-19-39(37)48(41)25-15-7-10-22-42(49)46-24-27-51-29-31-53-33-35-54-34-32-52-30-28-50-26-23-45;;/h6,8-9,11-14,16-21H,7,10,15,22-35,45H2,1-5H3;2*1H.

What are the key properties of N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride?

N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride has a molecular weight of 817.94 g/mol, XLogP of 3.63, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide;chloride;hydrochloride is sourced from PubChem (CID 86276381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).