[6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane

C38H45N2OS+ — CID 153384984

IUPAC[6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane
SMILESCC.CCc1c2ccccc2c(CO)c2cc(C3=C4C=CC(=[N+](C)C)C=C4S(C)(C)c4cc(N(C)C)ccc43)ccc12
InChIInChI=1S/C36H39N2OS.C2H6/c1-8-26-27-11-9-10-12-28(27)33(22-39)32-19-23(13-16-29(26)32)36-30-17-14-24(37(2)3)20-34(30)40(6,7)35-21-25(38(4)5)15-18-31(35)36;1-2/h9-21,39H,8,22H2,1-7H3;1-2H3/q+1;
InChIKeyWWCLZFOKTSLPAC-UHFFFAOYSA-N
MW577.86 g/mol
LogP8.55
Rot. Bonds4

About [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane

[6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane (PubChem CID 153384984) has the molecular formula C38H45N2OS+ and a molecular weight of 577.86 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane
PubChem CID153384984
Molecular FormulaC38H45N2OS+
Molecular Weight577.86 g/mol
Exact Mass577.32
IUPAC Name[6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane
SMILESCC.CCc1c2ccccc2c(CO)c2cc(C3=C4C=CC(=[N+](C)C)C=C4S(C)(C)c4cc(N(C)C)ccc43)ccc12
InChIInChI=1S/C36H39N2OS.C2H6/c1-8-26-27-11-9-10-12-28(27)33(22-39)32-19-23(13-16-29(26)32)36-30-17-14-24(37(2)3)20-34(30)40(6,7)35-21-25(38(4)5)15-18-31(35)36;1-2/h9-21,39H,8,22H2,1-7H3;1-2H3/q+1;
InChIKeyWWCLZFOKTSLPAC-UHFFFAOYSA-N
XLogP8.55
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-[4-[2-[10-(aminomethyl)-9-[(2-formylhydrazinyl)methyl]anthracen-2-yl]ethynyl]phenyl]-6-(dimethylamino)-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium
CID 153385055
[6-(dimethylamino)-9-phenylfluoren-3-ylidene]-dimethylazanium
CID 58596196
[10-[3-[9,10-bis[[(2-boronophenyl)methyl-methylamino]methyl]anthracen-2-yl]-5-carboxyphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 140882156
[10-[9,10-bis[[(2-boronophenyl)methyl-[2-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethoxy]ethyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 148886873
[10-[5-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-2-methylphenyl]-7-(dimethylamino)-5-hydroxy-5-oxoacridophosphin-3-ylidene]-dimethylazanium
CID 159318885
[10-[2-(bromomethyl)phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 123825743
CID 161404489
CID 161404489
[10-[4-[2-[9-[[(2-boronophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-boronophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]ethynyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;hydrochloride
CID 159196643
[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 175876291
3,6-bis(dimethylamino)-10,10-dimethylthioxanthen-9-one
CID 129147624
[7-(dimethylamino)-10-(1-hydroxyethyl)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium;ethane
CID 170787544
CID 158844178
CID 158844178

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane?
The IUPAC name of [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane (CID 153384984) is [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane.
What is the SMILES notation for [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane?
The canonical SMILES for [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane is CC.CCc1c2ccccc2c(CO)c2cc(C3=C4C=CC(=[N+](C)C)C=C4S(C)(C)c4cc(N(C)C)ccc43)ccc12.
What is the InChIKey of [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane?
The InChIKey is WWCLZFOKTSLPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N2OS.C2H6/c1-8-26-27-11-9-10-12-28(27)33(22-39)32-19-23(13-16-29(26)32)36-30-17-14-24(37(2)3)20-34(30)40(6,7)35-21-25(38(4)5)15-18-31(35)36;1-2/h9-21,39H,8,22H2,1-7H3;1-2H3/q+1;.
What are the key properties of [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane?
[6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane has a molecular weight of 577.86 g/mol, XLogP of 8.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[10-ethyl-9-(hydroxymethyl)anthracen-2-yl]-10,10-dimethylthioxanthen-3-ylidene]-dimethylazanium;ethane is sourced from PubChem (CID 153384984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).