butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate

C56H64N5O7+ — CID 177401337

About butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate

butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate (PubChem CID 177401337) has the molecular formula C56H64N5O7+ and a molecular weight of 919.16 g/mol. Its IUPAC name is butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate.

Molecular Properties

• Compound Name: butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate
• PubChem CID: 177401337
• Molecular Formula: C56H64N5O7+
• Molecular Weight: 919.16 g/mol
• Exact Mass: 918.48
• IUPAC Name: butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate
• SMILES: CCCCOC(=O)CCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCC(=O)OCCCC)c4ccccc4C3(C)C)=C2Oc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C56H64N5O7/c1-7-9-38-66-52(62)34-36-59-48-20-13-11-18-46(48)55(3,4)50(59)32-22-40-16-15-17-41(54(40)68-45-30-26-43(27-31-45)58-57-42-24-28-44(29-25-42)61(64)65)23-33-51-56(5,6)47-19-12-14-21-49(47)60(51)37-35-53(63)67-39-10-8-2/h11-14,18-33H,7-10,15-17,34-39H2,1-6H3/q+1/b58-57+
• InChIKey: FELYIHLQOZMQHX-UPRQXYPZSA-N
• XLogP: 13.53
• TPSA: 135.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.16
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate?

The IUPAC name of butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate (CID 177401337) is butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate.

What is the SMILES notation for butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate?

The canonical SMILES for butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate is CCCCOC(=O)CCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCC(=O)OCCCC)c4ccccc4C3(C)C)=C2Oc2ccc(/N=N/c3ccc([N+](=O)[O-])cc3)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate?

The InChIKey is FELYIHLQOZMQHX-UPRQXYPZSA-N. The full InChI is InChI=1S/C56H64N5O7/c1-7-9-38-66-52(62)34-36-59-48-20-13-11-18-46(48)55(3,4)50(59)32-22-40-16-15-17-41(54(40)68-45-30-26-43(27-31-45)58-57-42-24-28-44(29-25-42)61(64)65)23-33-51-56(5,6)47-19-12-14-21-49(47)60(51)37-35-53(63)67-39-10-8-2/h11-14,18-33H,7-10,15-17,34-39H2,1-6H3/q+1/b58-57+.

What are the key properties of butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate?

butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate has a molecular weight of 919.16 g/mol, XLogP of 13.53, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-[(2Z)-2-[(2E)-2-[3-[(E)-2-[1-(3-butoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[4-[(4-nitrophenyl)diazenyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate is sourced from PubChem (CID 177401337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).