[4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium

C46H57N2O+ — CID 155055172

IUPAC[4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium
SMILESC=C1C(=C2C=CC(=[N+](CCCCC)c3c(C)cc(C)cc3C)C=C2)C(CC)=C1c1ccc(N(CCCC)c2c(C)cc(C)cc2C)cc1O
InChIInChI=1S/C46H56N2O/c1-11-14-16-24-47(45-32(6)25-30(4)26-33(45)7)38-19-17-37(18-20-38)43-36(10)44(40(43)13-3)41-22-21-39(29-42(41)49)48(23-15-12-2)46-34(8)27-31(5)28-35(46)9/h17-22,25-29H,10-16,23-24H2,1-9H3/p+1
InChIKeyJRJGKKUACQLUFF-UHFFFAOYSA-O
MW653.98 g/mol
LogP12.31
Rot. Bonds12

About [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium

[4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium (PubChem CID 155055172) has the molecular formula C46H57N2O+ and a molecular weight of 653.98 g/mol. Its IUPAC name is [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium.

Molecular Properties

Compound Name[4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium
PubChem CID155055172
Molecular FormulaC46H57N2O+
Molecular Weight653.98 g/mol
Exact Mass653.45
IUPAC Name[4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium
SMILESC=C1C(=C2C=CC(=[N+](CCCCC)c3c(C)cc(C)cc3C)C=C2)C(CC)=C1c1ccc(N(CCCC)c2c(C)cc(C)cc2C)cc1O
InChIInChI=1S/C46H56N2O/c1-11-14-16-24-47(45-32(6)25-30(4)26-33(45)7)38-19-17-37(18-20-38)43-36(10)44(40(43)13-3)41-22-21-39(29-42(41)49)48(23-15-12-2)46-34(8)27-31(5)28-35(46)9/h17-22,25-29H,10-16,23-24H2,1-9H3/p+1
InChIKeyJRJGKKUACQLUFF-UHFFFAOYSA-O
XLogP12.31
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.98
LogP ≤ 512.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-4-[2-hydroxy-3-[2-hydroxy-4-(4-methyl-N-octylanilino)phenyl]-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)-octylazanium
CID 173464858
butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium
CID 158976094
3-carboxypropyl-[4-[3-[4-(2,4-dimethyl-N-pent-4-enylanilino)-2-methylphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(2,4-dimethylphenyl)azanium
CID 155054998
3-[N-(4-hydroxybutyl)-2,4,6-trimethylanilino]phenol
CID 146507702
4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate
CID 100988800
[(6Z)-6-[3-[4-(dioctylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-pyridinylidene]-dioctylazanium
CID 173464905
(2,4-dimethylphenyl)-(2-ethylhexyl)-[4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 134386028
(2,4-dimethylphenyl)-(2-ethylhexyl)-[(4Z)-4-[3-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]azanium
CID 129085988
3-[4-[3-[4-(dipropylamino)-2-hydroxyphenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-3-hydroxy-N-propylanilino]propyl-triethylazanium
CID 176885804
2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
CID 102193736
N-butyl-N,4-dimethylaniline;ethane
CID 176937760
ethane;4-methyl-N,N-dipentylaniline
CID 144729542

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium?
The IUPAC name of [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium (CID 155055172) is [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium.
What is the SMILES notation for [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium?
The canonical SMILES for [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium is C=C1C(=C2C=CC(=[N+](CCCCC)c3c(C)cc(C)cc3C)C=C2)C(CC)=C1c1ccc(N(CCCC)c2c(C)cc(C)cc2C)cc1O.
What is the InChIKey of [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium?
The InChIKey is JRJGKKUACQLUFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H56N2O/c1-11-14-16-24-47(45-32(6)25-30(4)26-33(45)7)38-19-17-37(18-20-38)43-36(10)44(40(43)13-3)41-22-21-39(29-42(41)49)48(23-15-12-2)46-34(8)27-31(5)28-35(46)9/h17-22,25-29H,10-16,23-24H2,1-9H3/p+1.
What are the key properties of [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium?
[4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium has a molecular weight of 653.98 g/mol, XLogP of 12.31, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(N-butyl-2,4,6-trimethylanilino)-2-hydroxyphenyl]-2-ethyl-4-methylidenecyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-pentyl-(2,4,6-trimethylphenyl)azanium is sourced from PubChem (CID 155055172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).