dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C35H49N2O3S+ — CID 135133892

IUPACdibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C35H48N2O3S/c1-5-9-25-36(26-10-6-2)31-21-17-29(18-22-31)35(33-15-13-14-16-34(33)41(38,39)40)30-19-23-32(24-20-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3/p+1
InChIKeyYRLZCRDPOUVSLR-UHFFFAOYSA-O
MW577.86 g/mol
LogP8.32
Rot. Bonds16

About dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 135133892) has the molecular formula C35H49N2O3S+ and a molecular weight of 577.86 g/mol. Its IUPAC name is dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID135133892
Molecular FormulaC35H49N2O3S+
Molecular Weight577.86 g/mol
Exact Mass577.35
IUPAC Namedibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccccc2S(=O)(=O)O)cc1
InChIInChI=1S/C35H48N2O3S/c1-5-9-25-36(26-10-6-2)31-21-17-29(18-22-31)35(33-15-13-14-16-34(33)41(38,39)40)30-19-23-32(24-20-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3/p+1
InChIKeyYRLZCRDPOUVSLR-UHFFFAOYSA-O
XLogP8.32
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 59722344
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 135133894
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
2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 162457961
dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
CID 155613059
2-[[4-(N-butyl-4-propylsulfonylanilino)phenyl]-[4-[butyl-(4-propylsulfonylphenyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 159184599
2-[[4-[bis[(butanoylamino)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[bis[4-(methylamino)-4-oxobutyl]amino]phenyl]methyl]benzenesulfonate
CID 22897658
ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
CID 159223784
(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58892737
2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate
CID 162457938

Frequently Asked Questions

What is the IUPAC name of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 135133892) is dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccccc2S(=O)(=O)O)cc1.
What is the InChIKey of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is YRLZCRDPOUVSLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H48N2O3S/c1-5-9-25-36(26-10-6-2)31-21-17-29(18-22-31)35(33-15-13-14-16-34(33)41(38,39)40)30-19-23-32(24-20-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3/p+1.
What are the key properties of dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 577.86 g/mol, XLogP of 8.32, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 135133892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).