3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol

C65H74N3O4+ — CID 164938757

About 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol

3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol (PubChem CID 164938757) has the molecular formula C65H74N3O4+ and a molecular weight of 961.32 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol
• PubChem CID: 164938757
• Molecular Formula: C65H74N3O4+
• Molecular Weight: 961.32 g/mol
• Exact Mass: 960.57
• IUPAC Name: 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol
• SMILES: CCN(CC)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1/N(CCCO)c3cc4c(cc3C1(C)C)-c1ccccc1C4(C)C)=[N+]2CCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C65H74N3O4/c1-11-66(12-2)49-33-38-58-56(43-49)63(5,6)60(67(58)40-22-42-72-65(46-23-15-13-16-24-46,47-29-34-50(70-9)35-30-47)48-31-36-51(71-10)37-32-48)27-17-14-18-28-61-64(7,8)57-44-53-52-25-19-20-26-54(52)62(3,4)55(53)45-59(57)68(61)39-21-41-69/h13-20,23-38,43-45,69H,11-12,21-22,39-42H2,1-10H3/q+1
• InChIKey: QTXIPWZYFVMFER-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 57.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.32
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol?

The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol (CID 164938757) is 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol.

What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol?

The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol is CCN(CC)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1/N(CCCO)c3cc4c(cc3C1(C)C)-c1ccccc1C4(C)C)=[N+]2CCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol?

The InChIKey is QTXIPWZYFVMFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74N3O4/c1-11-66(12-2)49-33-38-58-56(43-49)63(5,6)60(67(58)40-22-42-72-65(46-23-15-13-16-24-46,47-29-34-50(70-9)35-30-47)48-31-36-51(71-10)37-32-48)27-17-14-18-28-61-64(7,8)57-44-53-52-25-19-20-26-54(52)62(3,4)55(53)45-59(57)68(61)39-21-41-69/h13-20,23-38,43-45,69H,11-12,21-22,39-42H2,1-10H3/q+1.

What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol?

3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol has a molecular weight of 961.32 g/mol, XLogP of 13.81, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E,4E)-5-[1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-5-(diethylamino)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,9,9-tetramethylindeno[1,2-f]indol-1-yl]propan-1-ol is sourced from PubChem (CID 164938757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).