22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane

C52H75IN4O9 — CID 102508991

IUPAC22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane
SMILESCCCCCCCCOc1ccnc(C#Cc2cc(CN3CCOCCOCCOCCOCCOCCOCCOCC3)cc(C#Cc3cc(OCCCCCCCC)cc(I)n3)n2)c1
InChIInChI=1S/C52H75IN4O9/c1-3-5-7-9-11-13-23-65-50-19-20-54-46(41-50)15-16-47-39-45(40-48(55-47)17-18-49-42-51(43-52(53)56-49)66-24-14-12-10-8-6-4-2)44-57-21-25-58-27-29-60-31-33-62-35-37-64-38-36-63-34-32-61-30-28-59-26-22-57/h19-20,39-43H,3-14,21-38,44H2,1-2H3
InChIKeyFGYDQAYAPKIYFK-UHFFFAOYSA-N
MW1027.09 g/mol
LogP8.69
Rot. Bonds18

About 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane

22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane (PubChem CID 102508991) has the molecular formula C52H75IN4O9 and a molecular weight of 1027.09 g/mol. Its IUPAC name is 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane.

Molecular Properties

Compound Name22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane
PubChem CID102508991
Molecular FormulaC52H75IN4O9
Molecular Weight1027.09 g/mol
Exact Mass1026.46
IUPAC Name22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane
SMILESCCCCCCCCOc1ccnc(C#Cc2cc(CN3CCOCCOCCOCCOCCOCCOCCOCC3)cc(C#Cc3cc(OCCCCCCCC)cc(I)n3)n2)c1
InChIInChI=1S/C52H75IN4O9/c1-3-5-7-9-11-13-23-65-50-19-20-54-46(41-50)15-16-47-39-45(40-48(55-47)17-18-49-42-51(43-52(53)56-49)66-24-14-12-10-8-6-4-2)44-57-21-25-58-27-29-60-31-33-62-35-37-64-38-36-63-34-32-61-30-28-59-26-22-57/h19-20,39-43H,3-14,21-38,44H2,1-2H3
InChIKeyFGYDQAYAPKIYFK-UHFFFAOYSA-N
XLogP8.69
TPSA124.98 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.09
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane with MolForge

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Related Compounds

2-iodo-6-[2-[5-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-3-pyridinyl]ethynyl]-4-octoxypyridine
CID 102347377
2-iodo-6-[2-[3-iodo-2-(methoxymethoxy)-5-pentylphenyl]ethynyl]-4-octoxypyridine
CID 122378422
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
4-[(5-chloro-2-pentoxyphenyl)methyl]morpholine chloride
CID 53313942
3-hexoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806895
2,6-bis[2-(6-ethynyl-4-octoxy-2-pyridinyl)ethynyl]-4-[(2-methylpropan-2-yl)oxy]pyridine
CID 50942394
N-[3-(morpholin-4-ylmethyl)phenyl]-4-pentoxybenzamide
CID 52751437
2,6-bis[2-[4-[2-[bis(2-methoxyethoxy)amino]ethoxy]-6-iodo-2-pyridinyl]ethynyl]-4-pentylphenol
CID 177454365
1-[(4-butoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 112798075
4-decoxypyridine-2-carboxylic acid
CID 152529644
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089
4-[(2-tert-butyl-4-pyridinyl)methyl]morpholine
CID 58209224

Frequently Asked Questions

What is the IUPAC name of 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane?
The IUPAC name of 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane (CID 102508991) is 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane.
What is the SMILES notation for 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane?
The canonical SMILES for 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane is CCCCCCCCOc1ccnc(C#Cc2cc(CN3CCOCCOCCOCCOCCOCCOCCOCC3)cc(C#Cc3cc(OCCCCCCCC)cc(I)n3)n2)c1.
What is the InChIKey of 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane?
The InChIKey is FGYDQAYAPKIYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H75IN4O9/c1-3-5-7-9-11-13-23-65-50-19-20-54-46(41-50)15-16-47-39-45(40-48(55-47)17-18-49-42-51(43-52(53)56-49)66-24-14-12-10-8-6-4-2)44-57-21-25-58-27-29-60-31-33-62-35-37-64-38-36-63-34-32-61-30-28-59-26-22-57/h19-20,39-43H,3-14,21-38,44H2,1-2H3.
What are the key properties of 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane?
22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane has a molecular weight of 1027.09 g/mol, XLogP of 8.69, 18 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[[2-[2-(6-iodo-4-octoxy-2-pyridinyl)ethynyl]-6-[2-(4-octoxy-2-pyridinyl)ethynyl]-4-pyridinyl]methyl]-1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracosane is sourced from PubChem (CID 102508991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).