2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium

C40H68N2O6P+ — CID 101477709

IUPAC2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C40H67N2O6P/c1-5-6-7-8-9-10-11-15-18-21-33-47-49(43,44)48-34-22-19-16-13-12-14-17-20-32-45-39-27-23-37(24-28-39)36-41-38-25-29-40(30-26-38)46-35-31-42(2,3)4/h23-30,36H,5-22,31-35H2,1-4H3/p+1/b41-36+
InChIKeyROCWIMGPOXDTKH-JWBCNFBXSA-O
MW703.97 g/mol
LogP11.08
Rot. Bonds31

About 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium

2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium (PubChem CID 101477709) has the molecular formula C40H68N2O6P+ and a molecular weight of 703.97 g/mol. Its IUPAC name is 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
PubChem CID101477709
Molecular FormulaC40H68N2O6P+
Molecular Weight703.97 g/mol
Exact Mass703.48
IUPAC Name2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCC[N+](C)(C)C)cc2)cc1
InChIInChI=1S/C40H67N2O6P/c1-5-6-7-8-9-10-11-15-18-21-33-47-49(43,44)48-34-22-19-16-13-12-14-17-20-32-45-39-27-23-37(24-28-39)36-41-38-25-29-40(30-26-38)46-35-31-42(2,3)4/h23-30,36H,5-22,31-35H2,1-4H3/p+1/b41-36+
InChIKeyROCWIMGPOXDTKH-JWBCNFBXSA-O
XLogP11.08
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.97
LogP ≤ 511.08
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[10-[hydroxy-[(Z)-octadec-9-enoxy]phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium
CID 132511786
10-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]decyl-trimethylazanium
CID 102068166
7-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]heptyl-trimethylazanium
CID 102068165
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
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
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium (CID 101477709) is 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium is CCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCC[N+](C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium?
The InChIKey is ROCWIMGPOXDTKH-JWBCNFBXSA-O. The full InChI is InChI=1S/C40H67N2O6P/c1-5-6-7-8-9-10-11-15-18-21-33-47-49(43,44)48-34-22-19-16-13-12-14-17-20-32-45-39-27-23-37(24-28-39)36-41-38-25-29-40(30-26-38)46-35-31-42(2,3)4/h23-30,36H,5-22,31-35H2,1-4H3/p+1/b41-36+.
What are the key properties of 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium?
2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium has a molecular weight of 703.97 g/mol, XLogP of 11.08, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[10-[dodecoxy(hydroxy)phosphoryl]oxydecoxy]phenyl]methylideneamino]phenoxy]ethyl-trimethylazanium is sourced from PubChem (CID 101477709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).