[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid

C34H48N3O4S2+ — CID 162090847

IUPAC[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid
SMILESCCC(=S)CCCS(=O)(=O)O.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CN
InChIInChI=1S/C27H31N2O.C6H12O3S2.CH5N/c1-5-28(6-2)21-14-16-23-25(18-21)30-26-19-22(29(7-3)8-4)15-17-24(26)27(23)20-12-10-9-11-13-20;1-2-6(10)4-3-5-11(7,8)9;1-2/h9-19H,5-8H2,1-4H3;2-5H2,1H3,(H,7,8,9);2H2,1H3/q+1;;
InChIKeyZDOXCZHOPBUMLT-UHFFFAOYSA-N
MW626.91 g/mol
LogP6.87
Rot. Bonds11

About [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid

[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid (PubChem CID 162090847) has the molecular formula C34H48N3O4S2+ and a molecular weight of 626.91 g/mol. Its IUPAC name is [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid.

Molecular Properties

Compound Name[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid
PubChem CID162090847
Molecular FormulaC34H48N3O4S2+
Molecular Weight626.91 g/mol
Exact Mass626.31
IUPAC Name[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid
SMILESCCC(=S)CCCS(=O)(=O)O.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CN
InChIInChI=1S/C27H31N2O.C6H12O3S2.CH5N/c1-5-28(6-2)21-14-16-23-25(18-21)30-26-19-22(29(7-3)8-4)15-17-24(26)27(23)20-12-10-9-11-13-20;1-2-6(10)4-3-5-11(7,8)9;1-2/h9-19H,5-8H2,1-4H3;2-5H2,1H3,(H,7,8,9);2H2,1H3/q+1;;
InChIKeyZDOXCZHOPBUMLT-UHFFFAOYSA-N
XLogP6.87
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.91
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid
CID 160946674
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);methyl cyanate;triethyl(2-methoxycarbonyloxyethyl)azanium;triethyl-(4-methoxy-4-oxobutyl)azanium;triethyl(3-methylsulfanylpropyl)azanium;triethyl(4-oxohexyl)azanium;triethyl(4-sulfanylidenehexyl)azanium
CID 162288666
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide
CID 158541941
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 145186892
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid?
The IUPAC name of [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid (CID 162090847) is [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid.
What is the SMILES notation for [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid?
The canonical SMILES for [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid is CCC(=S)CCCS(=O)(=O)O.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CN.
What is the InChIKey of [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid?
The InChIKey is ZDOXCZHOPBUMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O.C6H12O3S2.CH5N/c1-5-28(6-2)21-14-16-23-25(18-21)30-26-19-22(29(7-3)8-4)15-17-24(26)27(23)20-12-10-9-11-13-20;1-2-6(10)4-3-5-11(7,8)9;1-2/h9-19H,5-8H2,1-4H3;2-5H2,1H3,(H,7,8,9);2H2,1H3/q+1;;.
What are the key properties of [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid?
[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid has a molecular weight of 626.91 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid is sourced from PubChem (CID 162090847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).