[4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C37H38N3O6S2+ — CID 131701233

IUPAC[4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(Cc3cccc(S(=O)(=O)O)c3)C(c3ccccc3)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C37H37N3O6S2/c1-38(2)32-19-13-28(14-20-32)36(29-15-21-33(22-16-29)39(3)4)30-17-23-34(24-18-30)40(26-27-9-8-12-35(25-27)47(41,42)43)37(48(44,45)46)31-10-6-5-7-11-31/h5-25,37H,26H2,1-4H3,(H-,41,42,43,44,45,46)/p+1
InChIKeyWSUFFUARAHBFOC-UHFFFAOYSA-O
MW684.86 g/mol
LogP6.23
Rot. Bonds10

About [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 131701233) has the molecular formula C37H38N3O6S2+ and a molecular weight of 684.86 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID131701233
Molecular FormulaC37H38N3O6S2+
Molecular Weight684.86 g/mol
Exact Mass684.22
IUPAC Name[4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(Cc3cccc(S(=O)(=O)O)c3)C(c3ccccc3)S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C37H37N3O6S2/c1-38(2)32-19-13-28(14-20-32)36(29-15-21-33(22-16-29)39(3)4)30-17-23-34(24-18-30)40(26-27-9-8-12-35(25-27)47(41,42)43)37(48(44,45)46)31-10-6-5-7-11-31/h5-25,37H,26H2,1-4H3,(H-,41,42,43,44,45,46)/p+1
InChIKeyWSUFFUARAHBFOC-UHFFFAOYSA-O
XLogP6.23
TPSA118.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 131701233) is [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(Cc3cccc(S(=O)(=O)O)c3)C(c3ccccc3)S(=O)(=O)O)cc2)cc1.
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is WSUFFUARAHBFOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H37N3O6S2/c1-38(2)32-19-13-28(14-20-32)36(29-15-21-33(22-16-29)39(3)4)30-17-23-34(24-18-30)40(26-27-9-8-12-35(25-27)47(41,42)43)37(48(44,45)46)31-10-6-5-7-11-31/h5-25,37H,26H2,1-4H3,(H-,41,42,43,44,45,46)/p+1.
What are the key properties of [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 684.86 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 131701233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).