methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate

C173H177N3O2 — CID 122595085

IUPACmethyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate
SMILESCOC(=O)C(C)(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(N=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C173H177N3O2/c1-173(2,172(177)178-3)129-170(149-105-63-23-64-106-149)127-168(147-101-59-21-60-102-147)125-166(145-97-55-19-56-98-145)123-164(143-93-51-17-52-94-143)121-162(141-89-47-15-48-90-141)119-160(139-85-43-13-44-86-139)117-158(137-81-39-11-40-82-137)115-156(135-77-35-9-36-78-135)113-154(133-73-31-7-32-74-133)111-152(131-69-27-5-28-70-131)109-151(130-67-25-4-26-68-130)110-153(132-71-29-6-30-72-132)112-155(134-75-33-8-34-76-134)114-157(136-79-37-10-38-80-136)116-159(138-83-41-12-42-84-138)118-161(140-87-45-14-46-88-140)120-163(142-91-49-16-50-92-142)122-165(144-95-53-18-54-96-144)124-167(146-99-57-20-58-100-146)126-169(148-103-61-22-62-104-148)128-171(175-176-174)150-107-65-24-66-108-150/h4-108,151-171H,109-129H2,1-3H3
InChIKeyFRUGOLHJQYZWBL-UHFFFAOYSA-N
MW2330.34 g/mol
LogP47.11
Rot. Bonds65

About methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate

methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate (PubChem CID 122595085) has the molecular formula C173H177N3O2 and a molecular weight of 2330.34 g/mol. Its IUPAC name is methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate.

Molecular Properties

Compound Namemethyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate
PubChem CID122595085
Molecular FormulaC173H177N3O2
Molecular Weight2330.34 g/mol
Exact Mass2328.38
IUPAC Namemethyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate
SMILESCOC(=O)C(C)(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(N=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C173H177N3O2/c1-173(2,172(177)178-3)129-170(149-105-63-23-64-106-149)127-168(147-101-59-21-60-102-147)125-166(145-97-55-19-56-98-145)123-164(143-93-51-17-52-94-143)121-162(141-89-47-15-48-90-141)119-160(139-85-43-13-44-86-139)117-158(137-81-39-11-40-82-137)115-156(135-77-35-9-36-78-135)113-154(133-73-31-7-32-74-133)111-152(131-69-27-5-28-70-131)109-151(130-67-25-4-26-68-130)110-153(132-71-29-6-30-72-132)112-155(134-75-33-8-34-76-134)114-157(136-79-37-10-38-80-136)116-159(138-83-41-12-42-84-138)118-161(140-87-45-14-46-88-140)120-163(142-91-49-16-50-92-142)122-165(144-95-53-18-54-96-144)124-167(146-99-57-20-58-100-146)126-169(148-103-61-22-62-104-148)128-171(175-176-174)150-107-65-24-66-108-150/h4-108,151-171H,109-129H2,1-3H3
InChIKeyFRUGOLHJQYZWBL-UHFFFAOYSA-N
XLogP47.11
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds65
Heavy Atoms178
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002330.34
LogP ≤ 547.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate?
The IUPAC name of methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate (CID 122595085) is methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate.
What is the SMILES notation for methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate?
The canonical SMILES for methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate is COC(=O)C(C)(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(N=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate?
The InChIKey is FRUGOLHJQYZWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C173H177N3O2/c1-173(2,172(177)178-3)129-170(149-105-63-23-64-106-149)127-168(147-101-59-21-60-102-147)125-166(145-97-55-19-56-98-145)123-164(143-93-51-17-52-94-143)121-162(141-89-47-15-48-90-141)119-160(139-85-43-13-44-86-139)117-158(137-81-39-11-40-82-137)115-156(135-77-35-9-36-78-135)113-154(133-73-31-7-32-74-133)111-152(131-69-27-5-28-70-131)109-151(130-67-25-4-26-68-130)110-153(132-71-29-6-30-72-132)112-155(134-75-33-8-34-76-134)114-157(136-79-37-10-38-80-136)116-159(138-83-41-12-42-84-138)118-161(140-87-45-14-46-88-140)120-163(142-91-49-16-50-92-142)122-165(144-95-53-18-54-96-144)124-167(146-99-57-20-58-100-146)126-169(148-103-61-22-62-104-148)128-171(175-176-174)150-107-65-24-66-108-150/h4-108,151-171H,109-129H2,1-3H3.
What are the key properties of methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate?
methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate has a molecular weight of 2330.34 g/mol, XLogP of 47.11, 65 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 44-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44-henicosakis-phenyltetratetracontanoate is sourced from PubChem (CID 122595085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).