[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium

C36H46N3O2S+ — CID 102139432

IUPAC[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(=C3C=CC(=[N+](C)CCSCCN(C)c4ccccc4)C=C3)C2=O)cc1
InChIInChI=1S/C36H45N3O2S/c1-5-7-22-39(23-8-6-2)32-20-16-29(17-21-32)34-35(40)33(36(34)41)28-14-18-31(19-15-28)38(4)25-27-42-26-24-37(3)30-12-10-9-11-13-30/h9-21H,5-8,22-27H2,1-4H3/p+1
InChIKeyQPGRKCVXOFYWQU-UHFFFAOYSA-O
MW584.85 g/mol
LogP7.32
Rot. Bonds15

About [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium

[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium (PubChem CID 102139432) has the molecular formula C36H46N3O2S+ and a molecular weight of 584.85 g/mol. Its IUPAC name is [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium.

Molecular Properties

Compound Name[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium
PubChem CID102139432
Molecular FormulaC36H46N3O2S+
Molecular Weight584.85 g/mol
Exact Mass584.33
IUPAC Name[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(=C3C=CC(=[N+](C)CCSCCN(C)c4ccccc4)C=C3)C2=O)cc1
InChIInChI=1S/C36H45N3O2S/c1-5-7-22-39(23-8-6-2)32-20-16-29(17-21-32)34-35(40)33(36(34)41)28-14-18-31(19-15-28)38(4)25-27-42-26-24-37(3)30-12-10-9-11-13-30/h9-21H,5-8,22-27H2,1-4H3/p+1
InChIKeyQPGRKCVXOFYWQU-UHFFFAOYSA-O
XLogP7.32
TPSA46.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]-methylazanium
CID 134940015
butyl-[4-[3-[4-[butyl(3-sulfopropyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azanium
CID 158041117
2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
CID 102193736
3-[[4-[3-[4-[butyl-(4-ethoxy-4-oxobutyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-(4-ethoxy-4-oxobutyl)azaniumyl]propane-1-sulfonate;3,4-dihydroxycyclobut-3-ene-1,2-dione;ethyl 4-(N-butylanilino)butanoate;bis(ethyl-di(propan-2-yl)azanium)
CID 157053237
2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 154595452
N,N-dibutylaniline;perchloric acid
CID 71443116
4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate
CID 100988800
N-heptyl-N-pentylaniline
CID 154378615
N,N-di(nonyl)aniline
CID 22637953
3-[4-(dimethylamino)phenyl]-5-(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-4-hydroxycyclopent-3-ene-1,2-dione
CID 59687446
dibutyl-[4-[3-[4-(dibutylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3,5-dihydroxycyclohexa-2,5-dien-1-ylidene]azanium
CID 146301706
3-(N-butylanilino)propanamide
CID 63172183

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium?
The IUPAC name of [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium (CID 102139432) is [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium.
What is the SMILES notation for [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium?
The canonical SMILES for [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium is CCCCN(CCCC)c1ccc(C2=C(O)C(=C3C=CC(=[N+](C)CCSCCN(C)c4ccccc4)C=C3)C2=O)cc1.
What is the InChIKey of [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium?
The InChIKey is QPGRKCVXOFYWQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H45N3O2S/c1-5-7-22-39(23-8-6-2)32-20-16-29(17-21-32)34-35(40)33(36(34)41)28-14-18-31(19-15-28)38(4)25-27-42-26-24-37(3)30-12-10-9-11-13-30/h9-21H,5-8,22-27H2,1-4H3/p+1.
What are the key properties of [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium?
[4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium has a molecular weight of 584.85 g/mol, XLogP of 7.32, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-[2-[2-(N-methylanilino)ethylsulfanyl]ethyl]azanium is sourced from PubChem (CID 102139432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).