[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate

C64H77N4O8+ — CID 59265711

About [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate

[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate (PubChem CID 59265711) has the molecular formula C64H77N4O8+ and a molecular weight of 1030.34 g/mol. Its IUPAC name is [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate.

Molecular Properties

• Compound Name: [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate
• PubChem CID: 59265711
• Molecular Formula: C64H77N4O8+
• Molecular Weight: 1030.34 g/mol
• Exact Mass: 1029.57
• IUPAC Name: [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NC(COC(=O)CCOCCC(=O)NC)COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C64H76N4O8/c1-9-67-55-27-20-18-25-53(55)62(2,3)57(67)29-15-11-16-30-58-63(4,5)54-26-19-21-28-56(54)68(58)42-22-12-17-31-60(70)66-50(45-75-61(71)41-44-74-43-40-59(69)65-6)46-76-64(47-23-13-10-14-24-47,48-32-36-51(72-7)37-33-48)49-34-38-52(73-8)39-35-49/h10-11,13-16,18-21,23-30,32-39,50H,9,12,17,22,31,40-46H2,1-8H3,(H-,65,66,69,70)/p+1
• InChIKey: CFXAIHFKSWTWMK-UHFFFAOYSA-O
• XLogP: 11.03
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.34
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate?

The IUPAC name of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate (CID 59265711) is [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate.

What is the SMILES notation for [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate?

The canonical SMILES for [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NC(COC(=O)CCOCCC(=O)NC)COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate?

The InChIKey is CFXAIHFKSWTWMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H76N4O8/c1-9-67-55-27-20-18-25-53(55)62(2,3)57(67)29-15-11-16-30-58-63(4,5)54-26-19-21-28-56(54)68(58)42-22-12-17-31-60(70)66-50(45-75-61(71)41-44-74-43-40-59(69)65-6)46-76-64(47-23-13-10-14-24-47,48-32-36-51(72-7)37-33-48)49-34-38-52(73-8)39-35-49/h10-11,13-16,18-21,23-30,32-39,50H,9,12,17,22,31,40-46H2,1-8H3,(H-,65,66,69,70)/p+1.

What are the key properties of [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate?

[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate has a molecular weight of 1030.34 g/mol, XLogP of 11.03, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl] 3-[3-(methylamino)-3-oxopropoxy]propanoate is sourced from PubChem (CID 59265711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).