tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide

C123H164N15O17S+3 — CID 158541941

IUPACtris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide
SMILESCCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.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.[H]/N=C(/N)CCCCC.[H]/N=C(\N)CCCCC(C)=O.[H]/N=C(\N)CCCCCC(=S)OC
InChIInChI=1S/3C27H31N2O.C8H16N2OS.C7H14N2O.3C7H9NO4.C6H14N2/c3*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;1-11-8(12)6-4-2-3-5-7(9)10;1-6(10)4-2-3-5-7(8)9;3*1-2-7(11)12-8-5(9)3-4-6(8)10;1-2-3-4-5-6(7)8/h3*9-19H,5-8H2,1-4H3;2-6H2,1H3,(H3,9,10);2-5H2,1H3,(H3,8,9);3*2-4H2,1H3;2-5H2,1H3,(H3,7,8)/q3*+1;;;;;;
InChIKeyHOPYTVJKLGAEEG-UHFFFAOYSA-N
MW2156.82 g/mol
LogP22.02
Rot. Bonds39

About tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide

tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide (PubChem CID 158541941) has the molecular formula C123H164N15O17S+3 and a molecular weight of 2156.82 g/mol. Its IUPAC name is tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide.

Molecular Properties

Compound Nametris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide
PubChem CID158541941
Molecular FormulaC123H164N15O17S+3
Molecular Weight2156.82 g/mol
Exact Mass2155.21
IUPAC Nametris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide
SMILESCCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.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.[H]/N=C(/N)CCCCC.[H]/N=C(\N)CCCCC(C)=O.[H]/N=C(\N)CCCCCC(=S)OC
InChIInChI=1S/3C27H31N2O.C8H16N2OS.C7H14N2O.3C7H9NO4.C6H14N2/c3*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;1-11-8(12)6-4-2-3-5-7(9)10;1-6(10)4-2-3-5-7(8)9;3*1-2-7(11)12-8-5(9)3-4-6(8)10;1-2-3-4-5-6(7)8/h3*9-19H,5-8H2,1-4H3;2-6H2,1H3,(H3,9,10);2-5H2,1H3,(H3,8,9);3*2-4H2,1H3;2-5H2,1H3,(H3,7,8)/q3*+1;;;;;;
InChIKeyHOPYTVJKLGAEEG-UHFFFAOYSA-N
XLogP22.02
TPSA425.12 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002156.82
LogP ≤ 522.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium;methanamine;4-sulfanylidenehexane-1-sulfonic acid
CID 162090847
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate
CID 59523373
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 56954639
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-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
CID 56954638
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-phenylxanthen-3-ylidene]-diethylazanium;methanamine;3-methylsulfanylpropylphosphonic acid
CID 160946674
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[(2R)-1-oxo-1-(5-oxohexylamino)-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 59523143
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995

Frequently Asked Questions

What is the IUPAC name of tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide?
The IUPAC name of 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) is tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide.
What is the SMILES notation for tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide?
The canonical SMILES for tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide is CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.CCC(=O)ON1C(=O)CCC1=O.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.[H]/N=C(/N)CCCCC.[H]/N=C(\N)CCCCC(C)=O.[H]/N=C(\N)CCCCCC(=S)OC.
What is the InChIKey of tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide?
The InChIKey is HOPYTVJKLGAEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H31N2O.C8H16N2OS.C7H14N2O.3C7H9NO4.C6H14N2/c3*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;1-11-8(12)6-4-2-3-5-7(9)10;1-6(10)4-2-3-5-7(8)9;3*1-2-7(11)12-8-5(9)3-4-6(8)10;1-2-3-4-5-6(7)8/h3*9-19H,5-8H2,1-4H3;2-6H2,1H3,(H3,9,10);2-5H2,1H3,(H3,8,9);3*2-4H2,1H3;2-5H2,1H3,(H3,7,8)/q3*+1;;;;;;.
What are the key properties of tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide?
tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide has a molecular weight of 2156.82 g/mol, XLogP of 22.02, 39 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tris([6-(diethylamino)-9-phenylxanthen-3-ylidene]-diethylazanium);tris((2,5-dioxopyrrolidin-1-yl) propanoate);hexanimidamide;O-methyl 7-amino-7-iminoheptanethioate;6-oxoheptanimidamide is sourced from PubChem (CID 158541941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).