dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium

C37H53N2O3S+ — CID 155613059

IUPACdibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C(C)=C2)c2ccccc2S(=O)(=O)O)cc1C
InChIInChI=1S/C37H52N2O3S/c1-7-11-23-38(24-12-8-2)34-21-19-31(27-29(34)5)37(33-17-15-16-18-36(33)43(40,41)42)32-20-22-35(30(6)28-32)39(25-13-9-3)26-14-10-4/h15-22,27-28H,7-14,23-26H2,1-6H3/p+1
InChIKeyCWJRWEVJFFNINH-UHFFFAOYSA-O
MW605.91 g/mol
LogP9.02
Rot. Bonds16

About dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 155613059) has the molecular formula C37H53N2O3S+ and a molecular weight of 605.91 g/mol. Its IUPAC name is dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namedibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID155613059
Molecular FormulaC37H53N2O3S+
Molecular Weight605.91 g/mol
Exact Mass605.38
IUPAC Namedibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C(C)=C2)c2ccccc2S(=O)(=O)O)cc1C
InChIInChI=1S/C37H52N2O3S/c1-7-11-23-38(24-12-8-2)34-21-19-31(27-29(34)5)37(33-17-15-16-18-36(33)43(40,41)42)32-20-22-35(30(6)28-32)39(25-13-9-3)26-14-10-4/h15-22,27-28H,7-14,23-26H2,1-6H3/p+1
InChIKeyCWJRWEVJFFNINH-UHFFFAOYSA-O
XLogP9.02
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.91
LogP ≤ 59.02
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

2-[(Z)-[4-(dibutylamino)-3-methylphenyl]-(4-dibutylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 155613058
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133892
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-(dibutylamino)-3,5-diethylphenyl]-(4-dibutylazaniumylidene-3,5-diethylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 155613045
butyl-[4-[[4-(N-butyl-4-decoxyanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-(4-decoxyphenyl)azanium
CID 157157826
2-[[4-[N-butyl-4-(dipentylsulfamoyl)anilino]phenyl]-[4-[butyl-[4-(dipentylsulfamoyl)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 162457961
2-[carboxymethyl-[[2-hydroxy-3-methyl-5-[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenyl]methyl]amino]acetic acid
CID 23422379
[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
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875
Bromophenol Blue sodium salt, Technical grade
CID 87071375
ethyl-[4-[[4-(N-ethylanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-phenylazanium
CID 159223784

Frequently Asked Questions

What is the IUPAC name of dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium (CID 155613059) is dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium is CCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C(C)=C2)c2ccccc2S(=O)(=O)O)cc1C.
What is the InChIKey of dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is CWJRWEVJFFNINH-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H52N2O3S/c1-7-11-23-38(24-12-8-2)34-21-19-31(27-29(34)5)37(33-17-15-16-18-36(33)43(40,41)42)32-20-22-35(30(6)28-32)39(25-13-9-3)26-14-10-4/h15-22,27-28H,7-14,23-26H2,1-6H3/p+1.
What are the key properties of dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium?
dibutyl-[4-[[4-(dibutylamino)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 605.91 g/mol, XLogP of 9.02, 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)-3-methylphenyl]-(2-sulfophenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 155613059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).