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 iodide

C64H75IN4O5 — CID 51035254

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 iodide

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 iodide (PubChem CID 51035254) has the molecular formula C64H75IN4O5 and a molecular weight of 1107.23 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 iodide.

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 iodide
• PubChem CID: 51035254
• Molecular Formula: C64H75IN4O5
• Molecular Weight: 1107.23 g/mol
• Exact Mass: 1106.48
• 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 iodide
• 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.[I-]
• InChI: InChI=1S/C64H74N4O5.HI/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);1H
• InChIKey: UIRNNYYQVFLZHA-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 92.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.23
LogP ≤ 5	9.75
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': 'iodine', '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 iodide?

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 iodide (CID 51035254) 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 iodide.

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 iodide?

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 iodide 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.[I-].

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 iodide?

The InChIKey is UIRNNYYQVFLZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74N4O5.HI/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);1H.

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 iodide?

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 iodide has a molecular weight of 1107.23 g/mol, XLogP of 9.75, 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 iodide is sourced from PubChem (CID 51035254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).