2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one

C57H65N2O6+ — CID 173274040

IUPAC2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one
SMILESCOc1ccc(C(OCCCCC[N+]2=C(C=C3C(=O)C(C(CCCCCO)=C4Nc5ccccc5C4(C)C)C3O)C(C)(C)c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H65N2O6/c1-55(2)47-24-14-16-26-49(47)59(50(55)38-45-52(61)51(53(45)62)44(22-12-8-18-36-60)54-56(3,4)46-23-13-15-25-48(46)58-54)35-17-9-19-37-65-57(39-20-10-7-11-21-39,40-27-31-42(63-5)32-28-40)41-29-33-43(64-6)34-30-41/h7,10-11,13-16,20-21,23-34,38,51-52,58,60-61H,8-9,12,17-19,22,35-37H2,1-6H3/q+1
InChIKeyREAPDHYEEDCCQA-UHFFFAOYSA-N
MW874.15 g/mol
LogP10.96
Rot. Bonds19

About 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one

2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one (PubChem CID 173274040) has the molecular formula C57H65N2O6+ and a molecular weight of 874.15 g/mol. Its IUPAC name is 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one.

Molecular Properties

Compound Name2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one
PubChem CID173274040
Molecular FormulaC57H65N2O6+
Molecular Weight874.15 g/mol
Exact Mass873.48
IUPAC Name2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one
SMILESCOc1ccc(C(OCCCCC[N+]2=C(C=C3C(=O)C(C(CCCCCO)=C4Nc5ccccc5C4(C)C)C3O)C(C)(C)c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C57H65N2O6/c1-55(2)47-24-14-16-26-49(47)59(50(55)38-45-52(61)51(53(45)62)44(22-12-8-18-36-60)54-56(3,4)46-23-13-15-25-48(46)58-54)35-17-9-19-37-65-57(39-20-10-7-11-21-39,40-27-31-42(63-5)32-28-40)41-29-33-43(64-6)34-30-41/h7,10-11,13-16,20-21,23-34,38,51-52,58,60-61H,8-9,12,17-19,22,35-37H2,1-6H3/q+1
InChIKeyREAPDHYEEDCCQA-UHFFFAOYSA-N
XLogP10.96
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.15
LogP ≤ 510.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one with MolForge

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Related Compounds

3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
CID 56634821
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
1-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]-N,N-diethyl-3,3-dimethyl-2-[(E)-4-phenylbut-1-enyl]indol-1-ium-5-amine
CID 167592565
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
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
[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
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
2-[N-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]anilino]ethanol
CID 69286303
2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
CID 144822259
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-3-ethenyl-4-methylpyrrole-2,5-dione
CID 123631928
4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 87599612

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one?
The IUPAC name of 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one (CID 173274040) is 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one.
What is the SMILES notation for 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one?
The canonical SMILES for 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one is COc1ccc(C(OCCCCC[N+]2=C(C=C3C(=O)C(C(CCCCCO)=C4Nc5ccccc5C4(C)C)C3O)C(C)(C)c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one?
The InChIKey is REAPDHYEEDCCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65N2O6/c1-55(2)47-24-14-16-26-49(47)59(50(55)38-45-52(61)51(53(45)62)44(22-12-8-18-36-60)54-56(3,4)46-23-13-15-25-48(46)58-54)35-17-9-19-37-65-57(39-20-10-7-11-21-39,40-27-31-42(63-5)32-28-40)41-29-33-43(64-6)34-30-41/h7,10-11,13-16,20-21,23-34,38,51-52,58,60-61H,8-9,12,17-19,22,35-37H2,1-6H3/q+1.
What are the key properties of 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one?
2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one has a molecular weight of 874.15 g/mol, XLogP of 10.96, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-[bis(4-methoxyphenyl)-phenylmethoxy]pentyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[1-(3,3-dimethyl-1H-indol-2-ylidene)-6-hydroxyhexyl]-3-hydroxycyclobutan-1-one is sourced from PubChem (CID 173274040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).