4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

C35H48N2O3S — CID 135133894

IUPAC4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESCCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C35H48N2O3S/c1-5-9-25-36(26-10-6-2)32-19-13-29(14-20-32)35(31-17-23-34(24-18-31)41(38,39)40)30-15-21-33(22-16-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3
InChIKeyRSHBVXDSCYVUFI-UHFFFAOYSA-N
MW576.85 g/mol
LogP7.98
Rot. Bonds16

About 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (PubChem CID 135133894) has the molecular formula C35H48N2O3S and a molecular weight of 576.85 g/mol. Its IUPAC name is 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.

Molecular Properties

Compound Name4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
PubChem CID135133894
Molecular FormulaC35H48N2O3S
Molecular Weight576.85 g/mol
Exact Mass576.34
IUPAC Name4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
SMILESCCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C35H48N2O3S/c1-5-9-25-36(26-10-6-2)32-19-13-29(14-20-32)35(31-17-23-34(24-18-31)41(38,39)40)30-15-21-33(22-16-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3
InChIKeyRSHBVXDSCYVUFI-UHFFFAOYSA-N
XLogP7.98
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.85
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133892
dibutyl-[4-[[4-(dibutylamino)phenyl]-(2-nitrophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 135133875
[4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 59057711
aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
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-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;carbanide;6-hydroxynaphthalene-2-sulfonate
CID 160717211
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
1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron
CID 20841636
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
5-azaniumyloxysulfonyl-2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 177475586
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The IUPAC name of 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate (CID 135133894) is 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate.
What is the SMILES notation for 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The canonical SMILES for 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is CCCCN(CCCC)c1ccc(C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
The InChIKey is RSHBVXDSCYVUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O3S/c1-5-9-25-36(26-10-6-2)32-19-13-29(14-20-32)35(31-17-23-34(24-18-31)41(38,39)40)30-15-21-33(22-16-30)37(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3.
What are the key properties of 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate?
4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate has a molecular weight of 576.85 g/mol, XLogP of 7.98, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dibutylamino)phenyl]-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate is sourced from PubChem (CID 135133894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).