2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium

C46H78N2O6P+ — CID 132511786

IUPAC2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C46H77N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-39-53-55(49,50)54-40-28-25-22-19-18-20-23-26-38-51-45-33-29-43(30-34-45)42-47-44-31-35-46(36-32-44)52-41-37-48(2,3)4/h12-13,29-36,42H,5-11,14-28,37-41H2,1-4H3/p+1/b13-12-,47-42+
InChIKeyLKSWMZNWOCGBJN-NDCRKGIESA-O
MW786.11 g/mol
LogP13.19
Rot. Bonds36

About 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium

2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium (PubChem CID 132511786) has the molecular formula C46H78N2O6P+ and a molecular weight of 786.11 g/mol. Its IUPAC name is 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
PubChem CID132511786
Molecular FormulaC46H78N2O6P+
Molecular Weight786.11 g/mol
Exact Mass785.56
IUPAC Name2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C46H77N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-39-53-55(49,50)54-40-28-25-22-19-18-20-23-26-38-51-45-33-29-43(30-34-45)42-47-44-31-35-46(36-32-44)52-41-37-48(2,3)4/h12-13,29-36,42H,5-11,14-28,37-41H2,1-4H3/p+1/b13-12-,47-42+
InChIKeyLKSWMZNWOCGBJN-NDCRKGIESA-O
XLogP13.19
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.11
LogP ≤ 513.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium with MolForge

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Related Compounds

2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
CID 101477709
10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
CID 101470818
10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium
CID 102068166
7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium
CID 102068165
2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 142741392
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium (CID 132511786) is 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCOP(=O)(O)OCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium?
The InChIKey is LKSWMZNWOCGBJN-NDCRKGIESA-O. The full InChI is InChI=1S/C46H77N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-39-53-55(49,50)54-40-28-25-22-19-18-20-23-26-38-51-45-33-29-43(30-34-45)42-47-44-31-35-46(36-32-44)52-41-37-48(2,3)4/h12-13,29-36,42H,5-11,14-28,37-41H2,1-4H3/p+1/b13-12-,47-42+.
What are the key properties of 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium?
2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium has a molecular weight of 786.11 g/mol, XLogP of 13.19, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium is sourced from PubChem (CID 132511786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).