6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate

C83H114N12O6+2 — CID 57291826

IUPAC6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCC(C)CCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c([N+]2(C[N+]3(c4cc(CCC(=O)OCCCCCC(C)C)cc(C(C)(C)C)c4O)N=c4cc(-n5nc6ccccc6n5)cc(C(C)(C)CC(C)(C)C)c4=N3)N=c3cc(-n4nc5ccccc5n4)cc(C(C)(C)CC(C)(C)C)c3=N2)c1
InChIInChI=1S/C83H112N12O6/c1-54(2)31-23-21-29-41-100-72(96)39-37-56-43-62(80(11,12)13)76(98)70(45-56)94(88-68-49-58(92-84-64-33-25-26-34-65(64)85-92)47-60(74(68)90-94)82(17,18)51-78(5,6)7)53-95(71-46-57(44-63(77(71)99)81(14,15)16)38-40-73(97)101-42-30-22-24-32-55(3)4)89-69-50-59(93-86-66-35-27-28-36-67(66)87-93)48-61(75(69)91-95)83(19,20)52-79(8,9)10/h25-28,33-36,43-50,54-55H,21-24,29-32,37-42,51-53H2,1-20H3/p+2
InChIKeyILZVOTQVKKDRGL-UHFFFAOYSA-P
MW1375.90 g/mol
LogP16.81
Rot. Bonds28

About 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate

6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate (PubChem CID 57291826) has the molecular formula C83H114N12O6+2 and a molecular weight of 1375.90 g/mol. Its IUPAC name is 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Name6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate
PubChem CID57291826
Molecular FormulaC83H114N12O6+2
Molecular Weight1375.90 g/mol
Exact Mass1374.90
IUPAC Name6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCC(C)CCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c([N+]2(C[N+]3(c4cc(CCC(=O)OCCCCCC(C)C)cc(C(C)(C)C)c4O)N=c4cc(-n5nc6ccccc6n5)cc(C(C)(C)CC(C)(C)C)c4=N3)N=c3cc(-n4nc5ccccc5n4)cc(C(C)(C)CC(C)(C)C)c3=N2)c1
InChIInChI=1S/C83H112N12O6/c1-54(2)31-23-21-29-41-100-72(96)39-37-56-43-62(80(11,12)13)76(98)70(45-56)94(88-68-49-58(92-84-64-33-25-26-34-65(64)85-92)47-60(74(68)90-94)82(17,18)51-78(5,6)7)53-95(71-46-57(44-63(77(71)99)81(14,15)16)38-40-73(97)101-42-30-22-24-32-55(3)4)89-69-50-59(93-86-66-35-27-28-36-67(66)87-93)48-61(75(69)91-95)83(19,20)52-79(8,9)10/h25-28,33-36,43-50,54-55H,21-24,29-32,37-42,51-53H2,1-20H3/p+2
InChIKeyILZVOTQVKKDRGL-UHFFFAOYSA-P
XLogP16.81
TPSA203.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.90
LogP ≤ 516.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate with MolForge

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Related Compounds

4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 54074371
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
CID 87404296
octyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroperoxyphenyl]propanoate
CID 151706336
6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate
CID 175834862
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54498839
4-[3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoyloxy]butyl 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]propanoate
CID 89011294
8-methylnonyl 3-phenylpropanoate
CID 129279386
octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]hexyl 3-(3,5-ditert-butyl-4-formylphenyl)propanoate
CID 155300720
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate?
The IUPAC name of 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate (CID 57291826) is 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate.
What is the SMILES notation for 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate?
The canonical SMILES for 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate is CC(C)CCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c([N+]2(C[N+]3(c4cc(CCC(=O)OCCCCCC(C)C)cc(C(C)(C)C)c4O)N=c4cc(-n5nc6ccccc6n5)cc(C(C)(C)CC(C)(C)C)c4=N3)N=c3cc(-n4nc5ccccc5n4)cc(C(C)(C)CC(C)(C)C)c3=N2)c1.
What is the InChIKey of 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate?
The InChIKey is ILZVOTQVKKDRGL-UHFFFAOYSA-P. The full InChI is InChI=1S/C83H112N12O6/c1-54(2)31-23-21-29-41-100-72(96)39-37-56-43-62(80(11,12)13)76(98)70(45-56)94(88-68-49-58(92-84-64-33-25-26-34-65(64)85-92)47-60(74(68)90-94)82(17,18)51-78(5,6)7)53-95(71-46-57(44-63(77(71)99)81(14,15)16)38-40-73(97)101-42-30-22-24-32-55(3)4)89-69-50-59(93-86-66-35-27-28-36-67(66)87-93)48-61(75(69)91-95)83(19,20)52-79(8,9)10/h25-28,33-36,43-50,54-55H,21-24,29-32,37-42,51-53H2,1-20H3/p+2.
What are the key properties of 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate?
6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate has a molecular weight of 1375.90 g/mol, XLogP of 16.81, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 3-[3-[6-(benzotriazol-2-yl)-2-[[6-(benzotriazol-2-yl)-2-[3-tert-butyl-2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)benzotriazol-2-ium-2-yl]-5-tert-butyl-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 57291826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).