bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate

C113H122NO16S2+ — CID 139251876

IUPACbis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2CSCC(=O)OCCOCCOCCOc3cc4ccccc4cc3OCCOCCOCCOC(=O)CS2)cc1.c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCCOc3ccc(C[NH2+]Cc4ccc(OCCCCCCOc5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H75NO4.C37H46O12S2/c1(3-25-57-80-73-51-43-69(44-52-73)75(63-27-11-5-12-28-63,64-29-13-6-14-30-64)65-31-15-7-16-32-65)23-55-78-71-47-39-61(40-48-71)59-77-60-62-41-49-72(50-42-62)79-56-24-2-4-26-58-81-74-53-45-70(46-54-74)76(66-33-17-8-18-34-66,67-35-19-9-20-36-67)68-37-21-10-22-38-68;1-28-6-8-29(9-7-28)37(40)49-24-32-25-50-26-35(38)47-20-16-43-12-10-41-14-18-45-33-22-30-4-2-3-5-31(30)23-34(33)46-19-15-42-11-13-44-17-21-48-36(39)27-51-32/h5-22,27-54,77H,1-4,23-26,55-60H2;2-9,22-23,32H,10-21,24-27H2,1H3/p+1
InChIKeyBESHRYVMHZGROI-UHFFFAOYSA-O
MW1814.34 g/mol
LogP21.52
Rot. Bonds33

About bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate

bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate (PubChem CID 139251876) has the molecular formula C113H122NO16S2+ and a molecular weight of 1814.34 g/mol. Its IUPAC name is bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Namebis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate
PubChem CID139251876
Molecular FormulaC113H122NO16S2+
Molecular Weight1814.34 g/mol
Exact Mass1812.82
IUPAC Namebis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2CSCC(=O)OCCOCCOCCOc3cc4ccccc4cc3OCCOCCOCCOC(=O)CS2)cc1.c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCCOc3ccc(C[NH2+]Cc4ccc(OCCCCCCOc5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H75NO4.C37H46O12S2/c1(3-25-57-80-73-51-43-69(44-52-73)75(63-27-11-5-12-28-63,64-29-13-6-14-30-64)65-31-15-7-16-32-65)23-55-78-71-47-39-61(40-48-71)59-77-60-62-41-49-72(50-42-62)79-56-24-2-4-26-58-81-74-53-45-70(46-54-74)76(66-33-17-8-18-34-66,67-35-19-9-20-36-67)68-37-21-10-22-38-68;1-28-6-8-29(9-7-28)37(40)49-24-32-25-50-26-35(38)47-20-16-43-12-10-41-14-18-45-33-22-30-4-2-3-5-31(30)23-34(33)46-19-15-42-11-13-44-17-21-48-36(39)27-51-32/h5-22,27-54,77H,1-4,23-26,55-60H2;2-9,22-23,32H,10-21,24-27H2,1H3/p+1
InChIKeyBESHRYVMHZGROI-UHFFFAOYSA-O
XLogP21.52
TPSA187.81 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.34
LogP ≤ 521.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-naphthalen-1-ylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 90680679
Bis[[4-[3-[2-[3-[4-[tris(4-tert-butylphenyl)methyl]phenoxy]propylsulfanyl]acetyl]oxypropoxy]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139251879
(3,5-Dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3lambda4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139251912
[6-[2-(Benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate;hydrochloride
CID 20541927
[6-[2-(Benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate
CID 20541928
3-[[2-[2-[(4-Tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
CID 69428421
3-[[2-[2-[(4-Tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 69430211
N-[5-[3,6,7,10,11-pentakis(5-benzamidopentoxy)triphenylen-2-yl]oxypentyl]benzamide
CID 139789428
methanamine;methanethiol;[3-methoxy-4-[(pentylamino)methyl]phenyl]-(3-phenyl-7-phenylmethoxy-1H-isothiochromen-4-yl)methanone
CID 141923734
tetrakis(2-[3-(2,2-dimethyl-3-octadecoxy-3-oxopropyl)sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate);2-[3-(3-dodecoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate;N-ethyl-4-(2-methylbutan-2-yl)benzamide;1-methoxy-4-(2-methylbutan-2-yl)benzene;2-methylbutan-2-ylbenzene;1-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxy]benzene;bis([4-(2-methylbutan-2-yl)phenyl] acetate);bis(1-methyl-4-(2-methylbutan-2-yl)benzene);methyl 4-(2-methylbutan-2-yl)benzoate
CID 158832667
tetrakis(2-[3-(2,2-dimethyl-3-octadecoxy-3-oxopropyl)sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate);2-[3-(3-dodecoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate;N-ethyl-4-(2-methylbutan-2-yl)benzamide;1-methoxy-4-(2-methylbutan-2-yl)benzene;bis(2-methylbutan-2-ylbenzene);1-(2-methylbutan-2-yl)-4-[(2-methylpropan-2-yl)oxy]benzene;bis([4-(2-methylbutan-2-yl)phenyl] acetate);1-methyl-4-(2-methylbutan-2-yl)benzene;methyl 4-(2-methylbutan-2-yl)benzoate
CID 160908712
methyl 4-[[(3R,4R)-3-(3,4-dimethoxyphenyl)thian-4-yl]carbamoyl]benzoate
CID 162013638

Frequently Asked Questions

What is the IUPAC name of bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate?
The IUPAC name of bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate (CID 139251876) is bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate.
What is the SMILES notation for bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate?
The canonical SMILES for bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2CSCC(=O)OCCOCCOCCOc3cc4ccccc4cc3OCCOCCOCCOC(=O)CS2)cc1.c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCCOc3ccc(C[NH2+]Cc4ccc(OCCCCCCOc5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate?
The InChIKey is BESHRYVMHZGROI-UHFFFAOYSA-O. The full InChI is InChI=1S/C76H75NO4.C37H46O12S2/c1(3-25-57-80-73-51-43-69(44-52-73)75(63-27-11-5-12-28-63,64-29-13-6-14-30-64)65-31-15-7-16-32-65)23-55-78-71-47-39-61(40-48-71)59-77-60-62-41-49-72(50-42-62)79-56-24-2-4-26-58-81-74-53-45-70(46-54-74)76(66-33-17-8-18-34-66,67-35-19-9-20-36-67)68-37-21-10-22-38-68;1-28-6-8-29(9-7-28)37(40)49-24-32-25-50-26-35(38)47-20-16-43-12-10-41-14-18-45-33-22-30-4-2-3-5-31(30)23-34(33)46-19-15-42-11-13-44-17-21-48-36(39)27-51-32/h5-22,27-54,77H,1-4,23-26,55-60H2;2-9,22-23,32H,10-21,24-27H2,1H3/p+1.
What are the key properties of bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate?
bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate has a molecular weight of 1814.34 g/mol, XLogP of 21.52, 33 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 139251876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).