ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium

C35H33N2O3S+ — CID 159223784

IUPACethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
SMILESCCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C35H32N2O3S/c1-3-36(29-13-7-5-8-14-29)31-23-19-27(20-24-31)35(33-17-11-12-18-34(33)41(38,39)40)28-21-25-32(26-22-28)37(4-2)30-15-9-6-10-16-30/h5-26H,3-4H2,1-2H3/p+1
InChIKeyZNXPCQGZRCHWGB-UHFFFAOYSA-O
MW561.73 g/mol
LogP7.82
Rot. Bonds8

About ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium

ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium (PubChem CID 159223784) has the molecular formula C35H33N2O3S+ and a molecular weight of 561.73 g/mol. Its IUPAC name is ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium.

Molecular Properties

Compound Nameethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
PubChem CID159223784
Molecular FormulaC35H33N2O3S+
Molecular Weight561.73 g/mol
Exact Mass561.22
IUPAC Nameethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
SMILESCCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C35H32N2O3S/c1-3-36(29-13-7-5-8-14-29)31-23-19-27(20-24-31)35(33-17-11-12-18-34(33)41(38,39)40)28-21-25-32(26-22-28)37(4-2)30-15-9-6-10-16-30/h5-26H,3-4H2,1-2H3/p+1
InChIKeyZNXPCQGZRCHWGB-UHFFFAOYSA-O
XLogP7.82
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 14454823
2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate
CID 162457938
butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium
CID 157157826
butyl-[4-[[4-(N-butyl-2,6-dimethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(2,6-dimethylphenyl)azanium
CID 158976094
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133892
2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 162457961
[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 59722344
2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 159184599
[4-[[4-[N-(carboxymethyl)-2,4,6-trimethylanilino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-methyl-(2,4,6-trimethyl-3-sulfophenyl)azanium
CID 158841338
ethyl-[4-[[4-(N-ethylanilino)phenyl]-[4-isocyano-5-(N-(2-nitrophenyl)anilino)-3-phenylthiophen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
CID 140781825
(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58892737
diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 69131411

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
The IUPAC name of ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium (CID 159223784) is ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium.
What is the SMILES notation for ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
The canonical SMILES for ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium is CCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)c3ccccc3)C=C2)c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
The InChIKey is ZNXPCQGZRCHWGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H32N2O3S/c1-3-36(29-13-7-5-8-14-29)31-23-19-27(20-24-31)35(33-17-11-12-18-34(33)41(38,39)40)28-21-25-32(26-22-28)37(4-2)30-15-9-6-10-16-30/h5-26H,3-4H2,1-2H3/p+1.
What are the key properties of ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium?
ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium has a molecular weight of 561.73 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium is sourced from PubChem (CID 159223784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).