N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide

C64H75N4O5+ — CID 51035255

About N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide

N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide (PubChem CID 51035255) has the molecular formula C64H75N4O5+ and a molecular weight of 980.33 g/mol. Its IUPAC name is N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide
• PubChem CID: 51035255
• Molecular Formula: C64H75N4O5+
• Molecular Weight: 980.33 g/mol
• Exact Mass: 979.57
• IUPAC Name: N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide
• SMILES: CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCOCCOCCNC(=O)c3ccc(-c4ccccc4)cc3)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C64H74N4O5/c1-7-41-67-56-23-14-12-21-54(56)63(3,4)58(67)36-32-50-19-16-20-51(33-37-59-64(5,6)55-22-13-15-24-57(55)68(59)42-8-2)61(50)73-53-34-25-47(26-35-53)27-38-60(69)65-39-43-71-45-46-72-44-40-66-62(70)52-30-28-49(29-31-52)48-17-10-9-11-18-48/h9-15,17-18,21-26,28-37H,7-8,16,19-20,27,38-46H2,1-6H3,(H-,65,66,69,70)/p+1
• InChIKey: WVWFOZJWLPQQDT-UHFFFAOYSA-O
• XLogP: 12.74
• TPSA: 92.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.33
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide?

The IUPAC name of N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide (CID 51035255) is N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide.

What is the SMILES notation for N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide?

The canonical SMILES for N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCOCCOCCNC(=O)c3ccc(-c4ccccc4)cc3)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide?

The InChIKey is WVWFOZJWLPQQDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C64H74N4O5/c1-7-41-67-56-23-14-12-21-54(56)63(3,4)58(67)36-32-50-19-16-20-51(33-37-59-64(5,6)55-22-13-15-24-57(55)68(59)42-8-2)61(50)73-53-34-25-47(26-35-53)27-38-60(69)65-39-43-71-45-46-72-44-40-66-62(70)52-30-28-49(29-31-52)48-17-10-9-11-18-48/h9-15,17-18,21-26,28-37H,7-8,16,19-20,27,38-46H2,1-6H3,(H-,65,66,69,70)/p+1.

What are the key properties of N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide?

N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide has a molecular weight of 980.33 g/mol, XLogP of 12.74, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[3-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylamino]ethoxy]ethoxy]ethyl]-4-phenylbenzamide is sourced from PubChem (CID 51035255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).