1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne

C125H66N2O3 — CID 167638225

IUPAC1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCC(C)(C)CCOc1ccc(C(=O)NCCCC(C)(C)C)cc1.CNC(C)(C)CCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C86H2.C21H35NO2.C18H29NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-21(5,6)14-16-24-18-11-9-17(10-12-18)19(23)22-15-8-13-20(2,3)4;1-17(2,3)15-11-9-14(10-12-15)16(20)8-7-13-18(4,5)19-6/h1-2H;9-12H,7-8,13-16H2,1-6H3,(H,22,23);9-12,19H,7-8,13H2,1-6H3
InChIKeyOUAAXIIWIVWKJQ-UHFFFAOYSA-N
MW1643.91 g/mol
LogP10.18
Rot. Bonds15

About 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne

1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne (PubChem CID 167638225) has the molecular formula C125H66N2O3 and a molecular weight of 1643.91 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne
PubChem CID167638225
Molecular FormulaC125H66N2O3
Molecular Weight1643.91 g/mol
Exact Mass1642.51
IUPAC Name1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCC(C)(C)CCOc1ccc(C(=O)NCCCC(C)(C)C)cc1.CNC(C)(C)CCCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C86H2.C21H35NO2.C18H29NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-21(5,6)14-16-24-18-11-9-17(10-12-18)19(23)22-15-8-13-20(2,3)4;1-17(2,3)15-11-9-14(10-12-15)16(20)8-7-13-18(4,5)19-6/h1-2H;9-12H,7-8,13-16H2,1-6H3,(H,22,23);9-12,19H,7-8,13H2,1-6H3
InChIKeyOUAAXIIWIVWKJQ-UHFFFAOYSA-N
XLogP10.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001643.91
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne with MolForge

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Related Compounds

N-[2-(3-azido-3-methylbutoxy)ethyl]-4-[2-methyl-2-(methylamino)propoxy]benzamide;N-(2-azido-2-methylpropyl)-4-[2-methyl-2-(methylamino)propoxy]benzamide;1-[4-(2-azido-2-methylpropyl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azido-2-methylpropyl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[6-(2-azido-2-methylpropyl)-3-pyridinyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne
CID 167602060
N-[2-(3-azido-3-methylbutoxy)ethyl]-4-[2-methyl-2-(methylamino)propoxy]benzamide;N-(2-azido-2-methylpropyl)-4-[2-methyl-2-(methylamino)propoxy]benzamide;1-[4-(2-azido-2-methylpropyl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azido-2-methylpropyl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[6-(2-azido-2-methylpropyl)-3-pyridinyl]-4-(3,3-dimethylpentoxy)butan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4,4-dimethylhexan-1-one;1-[4-(2-azidopropan-2-yl)phenyl]-4-(3,3-dimethylpentoxy)butan-1-one;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne
CID 167698361
N-(4,4-dimethylpentyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 110617824
4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide
CID 167611098
1-[3-[[4-[4-(3,3-dimethylpentoxy)butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;1-[3-[[5-[4-(3,3-dimethylpentoxy)butanoyl]-2-pyridinyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-methyl-4-(methylamino)pentan-1-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;N-[2-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;N-[2-[3-methyl-3-(methylamino)butoxy]ethyl]-6-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]pyridine-3-carboxamide;N-[3-methyl-3-(methylamino)butyl]-4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]methyl]benzamide;4-methyl-4-(methylamino)-1-[3-[[4-[4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butanoyl]phenyl]methyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]pentan-1-one;5-methyl-5-(methylamino)-1-[4-[[13-[4-methyl-4-(methylamino)pentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]methyl]phenyl]hexan-1-one
CID 158901764
4-butoxy-N-hexadecylbenzamide
CID 4936106
N-butyl-4-propoxybenzamide
CID 17142951
4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
CID 2225637
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
N-(7,7-dimethyloctyl)-4-methoxybenzamide
CID 168820142
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne?
The IUPAC name of 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne (CID 167638225) is 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne?
The canonical SMILES for 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCC(C)(C)CCOc1ccc(C(=O)NCCCC(C)(C)C)cc1.CNC(C)(C)CCCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne?
The InChIKey is OUAAXIIWIVWKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H2.C21H35NO2.C18H29NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7-21(5,6)14-16-24-18-11-9-17(10-12-18)19(23)22-15-8-13-20(2,3)4;1-17(2,3)15-11-9-14(10-12-15)16(20)8-7-13-18(4,5)19-6/h1-2H;9-12H,7-8,13-16H2,1-6H3,(H,22,23);9-12,19H,7-8,13H2,1-6H3.
What are the key properties of 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne?
1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne has a molecular weight of 1643.91 g/mol, XLogP of 10.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5-methyl-5-(methylamino)hexan-1-one;4-(3,3-dimethylpentoxy)-N-(4,4-dimethylpentyl)benzamide;hexaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne is sourced from PubChem (CID 167638225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).