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

C200H292N20O16S2+10 — CID 162288666

IUPACpentakis([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
SMILESCCC(=O)CCC[N+](CC)(CC)CC.CCC(=S)CCC[N+](CC)(CC)CC.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CC[N+](CC)(CC)CCCC(=O)OC.CC[N+](CC)(CC)CCCSC.CC[N+](CC)(CC)CCOC(=O)OC.COC#N.COC#N.COC#N.COC#N.COC#N
InChIInChI=1S/5C27H31N2O.C12H26NO.C12H26NS.C11H24NO2.C10H22NO3.C10H24NS.5C2H3NO/c5*1-5-28(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;2*1-5-12(14)10-9-11-13(6-2,7-3)8-4;1-5-12(6-2,7-3)10-8-9-11(13)14-4;1-5-11(6-2,7-3)8-9-14-10(12)13-4;1-5-11(6-2,7-3)9-8-10-12-4;5*1-4-2-3/h5*9-19H,5-8H2,1-4H3;2*5-11H2,1-4H3;5-10H2,1-4H3;5-9H2,1-4H3;5-10H2,1-4H3;5*1H3/q10*+1;;;;;
InChIKeyPTYUJCOFFCRMGZ-UHFFFAOYSA-N
MW3296.79 g/mol
LogP42.01
Rot. Bonds66

About 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

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 (PubChem CID 162288666) has the molecular formula C200H292N20O16S2+10 and a molecular weight of 3296.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepentakis([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
PubChem CID162288666
Molecular FormulaC200H292N20O16S2+10
Molecular Weight3296.79 g/mol
Exact Mass3294.20
IUPAC Namepentakis([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
SMILESCCC(=O)CCC[N+](CC)(CC)CC.CCC(=S)CCC[N+](CC)(CC)CC.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CC[N+](CC)(CC)CCCC(=O)OC.CC[N+](CC)(CC)CCCSC.CC[N+](CC)(CC)CCOC(=O)OC.COC#N.COC#N.COC#N.COC#N.COC#N
InChIInChI=1S/5C27H31N2O.C12H26NO.C12H26NS.C11H24NO2.C10H22NO3.C10H24NS.5C2H3NO/c5*1-5-28(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;2*1-5-12(14)10-9-11-13(6-2,7-3)8-4;1-5-12(6-2,7-3)10-8-9-11(13)14-4;1-5-11(6-2,7-3)8-9-14-10(12)13-4;1-5-11(6-2,7-3)9-8-10-12-4;5*1-4-2-3/h5*9-19H,5-8H2,1-4H3;2*5-11H2,1-4H3;5-10H2,1-4H3;5-9H2,1-4H3;5-10H2,1-4H3;5*1H3/q10*+1;;;;;
InChIKeyPTYUJCOFFCRMGZ-UHFFFAOYSA-N
XLogP42.01
TPSA340.95 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds66
Heavy Atoms238
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003296.79
LogP ≤ 542.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid
CID 162090847
[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid
CID 160946674
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
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
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[4-[(6-methoxy-6-oxohexyl)sulfamoyl]-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
CID 87583908
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-[2-[hydroxy-[2-methoxyethyl(octadecyl)amino]methyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543982

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)CCC[N+](CC)(CC)CC.CCC(=S)CCC[N+](CC)(CC)CC.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1.CC[N+](CC)(CC)CCCC(=O)OC.CC[N+](CC)(CC)CCCSC.CC[N+](CC)(CC)CCOC(=O)OC.COC#N.COC#N.COC#N.COC#N.COC#N.
What is the InChIKey of 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?
The InChIKey is PTYUJCOFFCRMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/5C27H31N2O.C12H26NO.C12H26NS.C11H24NO2.C10H22NO3.C10H24NS.5C2H3NO/c5*1-5-28(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;2*1-5-12(14)10-9-11-13(6-2,7-3)8-4;1-5-12(6-2,7-3)10-8-9-11(13)14-4;1-5-11(6-2,7-3)8-9-14-10(12)13-4;1-5-11(6-2,7-3)9-8-10-12-4;5*1-4-2-3/h5*9-19H,5-8H2,1-4H3;2*5-11H2,1-4H3;5-10H2,1-4H3;5-9H2,1-4H3;5-10H2,1-4H3;5*1H3/q10*+1;;;;;.
What are the key properties of 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?
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 has a molecular weight of 3296.79 g/mol, XLogP of 42.01, 66 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162288666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).