4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride

C197H50ClN7O6 — CID 158975751

IUPAC4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride
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#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)(C)OC(=O)CCCOCCCC(=O)c1ccc(CN=[N+]=[N-])cc1.Cl.[N-]=[N+]=NCc1ccc(C(=O)CCCOCCN)cc1
InChIInChI=1S/C165H4.C19H27N3O4.C13H18N4O2.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19(2,3)26-18(24)7-5-13-25-12-4-6-17(23)16-10-8-15(9-11-16)14-21-22-20;14-7-9-19-8-1-2-13(18)12-5-3-11(4-6-12)10-16-17-15;/h1H,2H3;8-11H,4-7,12-14H2,1-3H3;3-6H,1-2,7-10,14H2;1H
InChIKeyCWAPTWVOZAOBOP-UHFFFAOYSA-N
MW2646.06 g/mol
LogP8.37
Rot. Bonds20

About 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride

4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride (PubChem CID 158975751) has the molecular formula C197H50ClN7O6 and a molecular weight of 2646.06 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride.

Molecular Properties

Compound Name4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride
PubChem CID158975751
Molecular FormulaC197H50ClN7O6
Molecular Weight2646.06 g/mol
Exact Mass2643.35
IUPAC Name4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride
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#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)(C)OC(=O)CCCOCCCC(=O)c1ccc(CN=[N+]=[N-])cc1.Cl.[N-]=[N+]=NCc1ccc(C(=O)CCCOCCN)cc1
InChIInChI=1S/C165H4.C19H27N3O4.C13H18N4O2.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19(2,3)26-18(24)7-5-13-25-12-4-6-17(23)16-10-8-15(9-11-16)14-21-22-20;14-7-9-19-8-1-2-13(18)12-5-3-11(4-6-12)10-16-17-15;/h1H,2H3;8-11H,4-7,12-14H2,1-3H3;3-6H,1-2,7-10,14H2;1H
InChIKeyCWAPTWVOZAOBOP-UHFFFAOYSA-N
XLogP8.37
TPSA202.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms211
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002646.06
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride with MolForge

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Related Compounds

13-[4-(azidomethyl)phenyl]-13-oxotridecanoic acid
CID 157274025
1-[4-(azidomethyl)phenyl]-8-hydroxyoctan-1-one
CID 159902674
tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate
CID 150442768
1-[4-(2-azido-2-methylpropyl)phenyl]-4-[2-[3-methyl-3-(methylamino)butoxy]ethoxy]butan-1-one
CID 157255744
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355
1-amino-17-[(E)-1-[4-(azidomethyl)phenyl]ethylideneamino]oxyheptadecane-3,6,9,12,15-pentone
CID 175419967
tert-butyl 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078415
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078361
N-[4-(4-azidophenyl)-4-oxobutyl]acetamide;tetratetracontahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126,128,130,132,134,136,138,140,142-henheptacontayne
CID 167612587
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
(4-hydroxy-2-methylbutan-2-yl) 4-(azidomethyl)benzoate
CID 70973404

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride?
The IUPAC name of 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride (CID 158975751) is 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride.
What is the SMILES notation for 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride?
The canonical SMILES for 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride 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#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)(C)OC(=O)CCCOCCCC(=O)c1ccc(CN=[N+]=[N-])cc1.Cl.[N-]=[N+]=NCc1ccc(C(=O)CCCOCCN)cc1.
What is the InChIKey of 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride?
The InChIKey is CWAPTWVOZAOBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C165H4.C19H27N3O4.C13H18N4O2.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-117-119-121-123-125-127-129-131-133-135-137-139-141-143-145-147-149-151-153-155-157-159-161-163-165-164-162-160-158-156-154-152-150-148-146-144-142-140-138-136-134-132-130-128-126-124-122-120-118-116-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-19(2,3)26-18(24)7-5-13-25-12-4-6-17(23)16-10-8-15(9-11-16)14-21-22-20;14-7-9-19-8-1-2-13(18)12-5-3-11(4-6-12)10-16-17-15;/h1H,2H3;8-11H,4-7,12-14H2,1-3H3;3-6H,1-2,7-10,14H2;1H.
What are the key properties of 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride?
4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride has a molecular weight of 2646.06 g/mol, XLogP of 8.37, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-1-[4-(azidomethyl)phenyl]butan-1-one;tert-butyl 4-[4-[4-(azidomethyl)phenyl]-4-oxobutoxy]butanoate;pentahexacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163-dooctacontayne;hydrochloride is sourced from PubChem (CID 158975751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).