[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid

C32H47N3O4PS+ — CID 160946674

IUPAC[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid
SMILESCCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CN.CSCCCP(=O)(O)O
InChIInChI=1S/C27H31N2O.C4H11O3PS.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;1-9-4-2-3-8(5,6)7;1-2/h9-19H,5-8H2,1-4H3;2-4H2,1H3,(H2,5,6,7);2H2,1H3/q+1;;
InChIKeySVFBVOGKLVQRFK-UHFFFAOYSA-N
MW600.79 g/mol
LogP6.35
Rot. Bonds10

About [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid

[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid (PubChem CID 160946674) has the molecular formula C32H47N3O4PS+ and a molecular weight of 600.79 g/mol. Its IUPAC name is [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid.

Molecular Properties

Compound Name[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid
PubChem CID160946674
Molecular FormulaC32H47N3O4PS+
Molecular Weight600.79 g/mol
Exact Mass600.30
IUPAC Name[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid
SMILESCCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CN.CSCCCP(=O)(O)O
InChIInChI=1S/C27H31N2O.C4H11O3PS.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;1-9-4-2-3-8(5,6)7;1-2/h9-19H,5-8H2,1-4H3;2-4H2,1H3,(H2,5,6,7);2H2,1H3/q+1;;
InChIKeySVFBVOGKLVQRFK-UHFFFAOYSA-N
XLogP6.35
TPSA102.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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

[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid
CID 162090847
3-acetamidopropylphosphonic acid;3-acetyloxypropylphosphonic acid;pentakis([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);3-methoxypropylphosphonic acid;methyl thiocyanate;3-oxobutyl dihydrogen phosphate;pentylphosphonic acid
CID 160922548
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
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-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 145186892
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid?
The IUPAC name of [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid (CID 160946674) is [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid.
What is the SMILES notation for [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid?
The canonical SMILES for [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid is CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CN.CSCCCP(=O)(O)O.
What is the InChIKey of [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid?
The InChIKey is SVFBVOGKLVQRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O.C4H11O3PS.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;1-9-4-2-3-8(5,6)7;1-2/h9-19H,5-8H2,1-4H3;2-4H2,1H3,(H2,5,6,7);2H2,1H3/q+1;;.
What are the key properties of [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid?
[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid has a molecular weight of 600.79 g/mol, XLogP of 6.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid is sourced from PubChem (CID 160946674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).