bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium

C76H76NO4+ — CID 102040841

IUPACbis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCCOc3ccc(C[NH2+]Cc4ccc(OCCCCCCOc5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H75NO4/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/h5-22,27-54,77H,1-4,23-26,55-60H2/p+1
InChIKeyMBMBCWCSZCEPBW-UHFFFAOYSA-O
MW1067.45 g/mol
LogP16.75
Rot. Bonds30

About bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium

bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium (PubChem CID 102040841) has the molecular formula C76H76NO4+ and a molecular weight of 1067.45 g/mol. Its IUPAC name is bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium.

Molecular Properties

Compound Namebis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium
PubChem CID102040841
Molecular FormulaC76H76NO4+
Molecular Weight1067.45 g/mol
Exact Mass1066.58
IUPAC Namebis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCCCCOc3ccc(C[NH2+]Cc4ccc(OCCCCCCOc5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C76H75NO4/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/h5-22,27-54,77H,1-4,23-26,55-60H2/p+1
InChIKeyMBMBCWCSZCEPBW-UHFFFAOYSA-O
XLogP16.75
TPSA53.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.45
LogP ≤ 516.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol
CID 134230940
Benzyl-(4-benzyloxy-benzyl)-amine
CID 2756615
N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 57401389
N-(3,3-diphenylprop-2-enyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
CID 73335926
(4-Methoxybenzyl)(3-phenoxybenzyl)amine
CID 776996
3-(2-methoxyphenyl)-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 2945722
4-[[[3-Phenyl-3-(4-propan-2-yloxyphenyl)propyl]azaniumyl]methyl]phenolate
CID 2945915
N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine
CID 10930604
N,N'-bis[(4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 44458750
N-[[4-[[3-[[4-[(cyclohexylamino)methyl]-2-iodophenoxy]methyl]phenyl]methoxy]-3-iodophenyl]methyl]cyclohexanamine;hydrochloride
CID 44531089
N-[[4-[[3-[[4-(butylaminomethyl)phenoxy]methyl]phenyl]methoxy]phenyl]methyl]butan-1-amine;hydrochloride
CID 44531098
1-[4-(4-phenoxybutoxy)phenyl]-N-[2-(4-phenoxyphenyl)ethyl]propan-2-amine
CID 44534219

Frequently Asked Questions

What is the IUPAC name of bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium?
The IUPAC name of bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium (CID 102040841) is bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium.
What is the SMILES notation for bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium?
The canonical SMILES for bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium is 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?
The InChIKey is MBMBCWCSZCEPBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C76H75NO4/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/h5-22,27-54,77H,1-4,23-26,55-60H2/p+1.
What are the key properties of bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium?
bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium has a molecular weight of 1067.45 g/mol, XLogP of 16.75, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium is sourced from PubChem (CID 102040841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).