[9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C70H103N16O6+ — CID 144611309

IUPAC[9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)C(C)(C)CCOC(C)(C)CCn4cc(CN(Cc5cn(C6CC(C)(C)N(O)C(C)(C)C6)nn5)Cc5cn(C6CC(C)(C)N(O)C(C)(C)C6)nn5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C70H103N16O6/c1-17-78(18-2)52-25-27-58-60(37-52)92-61-38-53(79(19-3)20-4)26-28-59(61)62(58)56-23-21-22-24-57(56)63(87)80-32-34-81(35-33-80)64(88)65(5,6)30-36-91-70(15,16)29-31-82-46-49(71-74-82)43-77(44-50-47-83(75-72-50)54-39-66(7,8)85(89)67(9,10)40-54)45-51-48-84(76-73-51)55-41-68(11,12)86(90)69(13,14)42-55/h21-28,37-38,46-48,54-55,89-90H,17-20,29-36,39-45H2,1-16H3/q+1
InChIKeyVJJFGBCJOWEYQZ-UHFFFAOYSA-N
MW1264.70 g/mol
LogP10.59
Rot. Bonds23

About [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 144611309) has the molecular formula C70H103N16O6+ and a molecular weight of 1264.70 g/mol. Its IUPAC name is [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID144611309
Molecular FormulaC70H103N16O6+
Molecular Weight1264.70 g/mol
Exact Mass1263.82
IUPAC Name[9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)C(C)(C)CCOC(C)(C)CCn4cc(CN(Cc5cn(C6CC(C)(C)N(O)C(C)(C)C6)nn5)Cc5cn(C6CC(C)(C)N(O)C(C)(C)C6)nn5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C70H103N16O6/c1-17-78(18-2)52-25-27-58-60(37-52)92-61-38-53(79(19-3)20-4)26-28-59(61)62(58)56-23-21-22-24-57(56)63(87)80-32-34-81(35-33-80)64(88)65(5,6)30-36-91-70(15,16)29-31-82-46-49(71-74-82)43-77(44-50-47-83(75-72-50)54-39-66(7,8)85(89)67(9,10)40-54)45-51-48-84(76-73-51)55-41-68(11,12)86(90)69(13,14)42-55/h21-28,37-38,46-48,54-55,89-90H,17-20,29-36,39-45H2,1-16H3/q+1
InChIKeyVJJFGBCJOWEYQZ-UHFFFAOYSA-N
XLogP10.59
TPSA211.55 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.70
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium with MolForge

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Related Compounds

[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164680249
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102150491
[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 138520925
[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 70982298
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-[2-[4-[8-[4-[3-[[1-bis[(4-acetamidophenyl)peroxy]phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamoyloxy]propyl]triazol-1-yl]octanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2,2,2-trifluoroacetic acid;chloride
CID 71470910
[6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite
CID 157178336

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 144611309) is [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)C(C)(C)CCOC(C)(C)CCn4cc(CN(Cc5cn(C6CC(C)(C)N(O)C(C)(C)C6)nn5)Cc5cn(C6CC(C)(C)N(O)C(C)(C)C6)nn5)nn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is VJJFGBCJOWEYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H103N16O6/c1-17-78(18-2)52-25-27-58-60(37-52)92-61-38-53(79(19-3)20-4)26-28-59(61)62(58)56-23-21-22-24-57(56)63(87)80-32-34-81(35-33-80)64(88)65(5,6)30-36-91-70(15,16)29-31-82-46-49(71-74-82)43-77(44-50-47-83(75-72-50)54-39-66(7,8)85(89)67(9,10)40-54)45-51-48-84(76-73-51)55-41-68(11,12)86(90)69(13,14)42-55/h21-28,37-38,46-48,54-55,89-90H,17-20,29-36,39-45H2,1-16H3/q+1.
What are the key properties of [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 1264.70 g/mol, XLogP of 10.59, 23 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[4-[4-[4-[4-[[bis[[1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-2-methylbutan-2-yl]oxy-2,2-dimethylbutanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 144611309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).