2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate

C56H94N2O2 — CID 101177654

IUPAC2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate
SMILESCCCCCCCCCCCCCCCCCCN(CC)c1ccc(C2C(=O)C(=C3C=CC(=[N+](CC)CCCCCCCCCCCCCCCCCC)C=C3)C2[O-])cc1
InChIInChI=1S/C56H94N2O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-57(7-3)51-43-39-49(40-44-51)53-55(59)54(56(53)60)50-41-45-52(46-42-50)58(8-4)48-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-46,53,55H,5-38,47-48H2,1-4H3/b54-50-,58-52-
InChIKeyANTINZINXDLSMA-AXQOGPAMSA-N
MW827.38 g/mol
LogP15.33
Rot. Bonds38

About 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate

2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate (PubChem CID 101177654) has the molecular formula C56H94N2O2 and a molecular weight of 827.38 g/mol. Its IUPAC name is 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate.

Molecular Properties

Compound Name2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate
PubChem CID101177654
Molecular FormulaC56H94N2O2
Molecular Weight827.38 g/mol
Exact Mass826.73
IUPAC Name2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate
SMILESCCCCCCCCCCCCCCCCCCN(CC)c1ccc(C2C(=O)C(=C3C=CC(=[N+](CC)CCCCCCCCCCCCCCCCCC)C=C3)C2[O-])cc1
InChIInChI=1S/C56H94N2O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-57(7-3)51-43-39-49(40-44-51)53-55(59)54(56(53)60)50-41-45-52(46-42-50)58(8-4)48-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-46,53,55H,5-38,47-48H2,1-4H3/b54-50-,58-52-
InChIKeyANTINZINXDLSMA-AXQOGPAMSA-N
XLogP15.33
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.38
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

2-[4-bis(4-methylphenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobutan-1-olate
CID 140877567
bis[4-[decyl(ethyl)amino]phenyl]methanone
CID 150764383
2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
CID 102193736
2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione
CID 102063511
1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione;[4-[4-(dihexylamino)-N-[4-(dihexylamino)phenyl]anilino]phenyl]-[4-(dihexylamino)phenyl]-(4-dihexylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;4-N-[4-[4-(dihexylamino)-N-[4-(dihexylamino)phenyl]anilino]phenyl]-4-N-[4-(dihexylamino)phenyl]-1-N,1-N-dihexylbenzene-1,4-diamine
CID 91215886
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
[4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 139768892
[4-[3-[4-(dihexylamino)-2-methylphenyl]-4-hydroxy-2,5-dioxocyclopentylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-dihexylazanium
CID 91099641
4-(aminomethyl)-N-ethyl-N-octylaniline
CID 43275853
N,N-diheptyl-4-methylaniline
CID 20558578
(4E)-2-[6-[ethyl(tetradecyl)amino]pyridazin-3-yl]-4-[6-[ethyl(tetradecyl)azaniumylidene]pyridazin-3-ylidene]-3-oxocyclobuten-1-olate
CID 140591900
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 135133894

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate?
The IUPAC name of 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate (CID 101177654) is 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate.
What is the SMILES notation for 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate?
The canonical SMILES for 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate is CCCCCCCCCCCCCCCCCCN(CC)c1ccc(C2C(=O)C(=C3C=CC(=[N+](CC)CCCCCCCCCCCCCCCCCC)C=C3)C2[O-])cc1.
What is the InChIKey of 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate?
The InChIKey is ANTINZINXDLSMA-AXQOGPAMSA-N. The full InChI is InChI=1S/C56H94N2O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47-57(7-3)51-43-39-49(40-44-51)53-55(59)54(56(53)60)50-41-45-52(46-42-50)58(8-4)48-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-46,53,55H,5-38,47-48H2,1-4H3/b54-50-,58-52-.
What are the key properties of 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate?
2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate has a molecular weight of 827.38 g/mol, XLogP of 15.33, 38 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate is sourced from PubChem (CID 101177654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).