oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium

C44H52N6O5P+ — CID 90120408

IUPACoxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium
SMILESO=[P+](OCCCNCc1ccc(-c2noc(CCCCc3ccccc3)n2)cc1)OCCCNCc1ccc(-c2noc(CCCCc3ccccc3)n2)cc1
InChIInChI=1S/C44H52N6O5P/c51-56(52-31-11-29-45-33-37-21-25-39(26-22-37)43-47-41(54-49-43)19-9-7-17-35-13-3-1-4-14-35)53-32-12-30-46-34-38-23-27-40(28-24-38)44-48-42(55-50-44)20-10-8-18-36-15-5-2-6-16-36/h1-6,13-16,21-28,45-46H,7-12,17-20,29-34H2/q+1
InChIKeyOGPPKNKSXZVXNV-UHFFFAOYSA-N
MW775.91 g/mol
LogP9.27
Rot. Bonds26

About oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium

oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium (PubChem CID 90120408) has the molecular formula C44H52N6O5P+ and a molecular weight of 775.91 g/mol. Its IUPAC name is oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium.

Molecular Properties

Compound Nameoxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium
PubChem CID90120408
Molecular FormulaC44H52N6O5P+
Molecular Weight775.91 g/mol
Exact Mass775.37
IUPAC Nameoxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium
SMILESO=[P+](OCCCNCc1ccc(-c2noc(CCCCc3ccccc3)n2)cc1)OCCCNCc1ccc(-c2noc(CCCCc3ccccc3)n2)cc1
InChIInChI=1S/C44H52N6O5P/c51-56(52-31-11-29-45-33-37-21-25-39(26-22-37)43-47-41(54-49-43)19-9-7-17-35-13-3-1-4-14-35)53-32-12-30-46-34-38-23-27-40(28-24-38)44-48-42(55-50-44)20-10-8-18-36-15-5-2-6-16-36/h1-6,13-16,21-28,45-46H,7-12,17-20,29-34H2/q+1
InChIKeyOGPPKNKSXZVXNV-UHFFFAOYSA-N
XLogP9.27
TPSA137.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium with MolForge

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Related Compounds

4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90092140
[4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 90091839
4-[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525067
hydroxy-[3-[[4-[5-(1-methyl-5-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]-oxophosphanium
CID 90347806
N-benzyl-3-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]propan-1-amine
CID 114782959
N-(2-phenylethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 17101225
1-[4-[5-(4-methylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]-N-(4-phenylbutoxy)ethanamine
CID 162755662
1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine
CID 110952976
2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanesulfonamide
CID 110322590
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
3-[[2,5-difluoro-4-(6-phenylhexyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399597
2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666

Frequently Asked Questions

What is the IUPAC name of oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium?
The IUPAC name of oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium (CID 90120408) is oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium.
What is the SMILES notation for oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium?
The canonical SMILES for oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium is O=[P+](OCCCNCc1ccc(-c2noc(CCCCc3ccccc3)n2)cc1)OCCCNCc1ccc(-c2noc(CCCCc3ccccc3)n2)cc1.
What is the InChIKey of oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium?
The InChIKey is OGPPKNKSXZVXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N6O5P/c51-56(52-31-11-29-45-33-37-21-25-39(26-22-37)43-47-41(54-49-43)19-9-7-17-35-13-3-1-4-14-35)53-32-12-30-46-34-38-23-27-40(28-24-38)44-48-42(55-50-44)20-10-8-18-36-15-5-2-6-16-36/h1-6,13-16,21-28,45-46H,7-12,17-20,29-34H2/q+1.
What are the key properties of oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium?
oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium has a molecular weight of 775.91 g/mol, XLogP of 9.27, 26 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis[3-[[4-[5-(4-phenylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propoxy]phosphanium is sourced from PubChem (CID 90120408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).