benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium

C66H93N2O8+ — CID 123493946

IUPACbenzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium
SMILESCCCCCCCCC(CCCCCC)COC(=O)CN(Cc1ccccc1)c1ccc(C2C(=O)C(=C3C=C/C(=[N+](/CC(=O)OCC(CCCCCC)CCCCCCCC)Cc4ccccc4)CC3=O)C2=O)c(O)c1
InChIInChI=1S/C66H92N2O8/c1-5-9-13-17-19-25-37-53(35-23-15-11-7-3)49-75-61(71)47-67(45-51-31-27-21-28-32-51)55-39-41-57(59(69)43-55)63-65(73)64(66(63)74)58-42-40-56(44-60(58)70)68(46-52-33-29-22-30-34-52)48-62(72)76-50-54(36-24-16-12-8-4)38-26-20-18-14-10-6-2/h21-22,27-34,39-43,53-54,63H,5-20,23-26,35-38,44-50H2,1-4H3/p+1/b64-58-,68-56-
InChIKeyQYJSTRFBOJPXOV-FFURXGAYSA-O
MW1042.48 g/mol
LogP14.87
Rot. Bonds38

About benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium

benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium (PubChem CID 123493946) has the molecular formula C66H93N2O8+ and a molecular weight of 1042.48 g/mol. Its IUPAC name is benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium.

Molecular Properties

Compound Namebenzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium
PubChem CID123493946
Molecular FormulaC66H93N2O8+
Molecular Weight1042.48 g/mol
Exact Mass1041.69
IUPAC Namebenzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium
SMILESCCCCCCCCC(CCCCCC)COC(=O)CN(Cc1ccccc1)c1ccc(C2C(=O)C(=C3C=C/C(=[N+](/CC(=O)OCC(CCCCCC)CCCCCCCC)Cc4ccccc4)CC3=O)C2=O)c(O)c1
InChIInChI=1S/C66H92N2O8/c1-5-9-13-17-19-25-37-53(35-23-15-11-7-3)49-75-61(71)47-67(45-51-31-27-21-28-32-51)55-39-41-57(59(69)43-55)63-65(73)64(66(63)74)58-42-40-56(44-60(58)70)68(46-52-33-29-22-30-34-52)48-62(72)76-50-54(36-24-16-12-8-4)38-26-20-18-14-10-6-2/h21-22,27-34,39-43,53-54,63H,5-20,23-26,35-38,44-50H2,1-4H3/p+1/b64-58-,68-56-
InChIKeyQYJSTRFBOJPXOV-FFURXGAYSA-O
XLogP14.87
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.48
LogP ≤ 514.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium with MolForge

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Related Compounds

2-heptylundecyl 2-phenylacetate
CID 129279288
2-decyldodecyl 2-phenylacetate
CID 129279320
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
CID 129279275
ethyl 2-[benzyl-(1-methyl-1H-inden-5-yl)amino]acetate
CID 118680082
(2-heptyl-9-methyldecyl) 3-phenylpropanoate
CID 130176670
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
[(2S)-2-[3-(4-fluorophenyl)propyl]octyl] N-benzyl-N-phenylcarbamate
CID 46939170
2-decyltetradecyl 2-(4-methylphenyl)acetate
CID 129279313
2-decyldodecyl 2-(2,3-dimethylphenyl)acetate
CID 140794888
2-decyltetradecyl 2,2-dimethyl-3-phenylpropanoate
CID 129279392
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium?
The IUPAC name of benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium (CID 123493946) is benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium.
What is the SMILES notation for benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium?
The canonical SMILES for benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium is CCCCCCCCC(CCCCCC)COC(=O)CN(Cc1ccccc1)c1ccc(C2C(=O)C(=C3C=C/C(=[N+](/CC(=O)OCC(CCCCCC)CCCCCCCC)Cc4ccccc4)CC3=O)C2=O)c(O)c1.
What is the InChIKey of benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium?
The InChIKey is QYJSTRFBOJPXOV-FFURXGAYSA-O. The full InChI is InChI=1S/C66H92N2O8/c1-5-9-13-17-19-25-37-53(35-23-15-11-7-3)49-75-61(71)47-67(45-51-31-27-21-28-32-51)55-39-41-57(59(69)43-55)63-65(73)64(66(63)74)58-42-40-56(44-60(58)70)68(46-52-33-29-22-30-34-52)48-62(72)76-50-54(36-24-16-12-8-4)38-26-20-18-14-10-6-2/h21-22,27-34,39-43,53-54,63H,5-20,23-26,35-38,44-50H2,1-4H3/p+1/b64-58-,68-56-.
What are the key properties of benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium?
benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium has a molecular weight of 1042.48 g/mol, XLogP of 14.87, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[3-[4-[benzyl-[2-(2-hexyldecoxy)-2-oxoethyl]amino]-2-hydroxyphenyl]-2,4-dioxocyclobutylidene]-5-oxocyclohex-2-en-1-ylidene]-[2-(2-hexyldecoxy)-2-oxoethyl]azanium is sourced from PubChem (CID 123493946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).