azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium

C27H55N2O5P — CID 175241378

IUPACazane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(CCO)c1ccccc1.N.O=P([O-])(O)O
InChIInChI=1S/C27H50NO.H3N.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-28(2,3)27(23-25-29)26-21-18-17-19-22-26;;1-5(2,3)4/h17-19,21-22,27,29H,4-16,20,23-25H2,1-3H3;1H3;(H3,1,2,3,4)/q+1;;/p-1
InChIKeyZJUGGXINNVXZRH-UHFFFAOYSA-M
MW518.72 g/mol
LogP6.27
Rot. Bonds19

About azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium

azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium (PubChem CID 175241378) has the molecular formula C27H55N2O5P and a molecular weight of 518.72 g/mol. Its IUPAC name is azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium.

Molecular Properties

Compound Nameazane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium
PubChem CID175241378
Molecular FormulaC27H55N2O5P
Molecular Weight518.72 g/mol
Exact Mass518.38
IUPAC Nameazane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(CCO)c1ccccc1.N.O=P([O-])(O)O
InChIInChI=1S/C27H50NO.H3N.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-28(2,3)27(23-25-29)26-21-18-17-19-22-26;;1-5(2,3)4/h17-19,21-22,27,29H,4-16,20,23-25H2,1-3H3;1H3;(H3,1,2,3,4)/q+1;;/p-1
InChIKeyZJUGGXINNVXZRH-UHFFFAOYSA-M
XLogP6.27
TPSA135.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
ethyl-dimethyl-(1-phenyloctadecyl)azanium
CID 140807107
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
benzyl-hexadecyl-dimethylazanium;bis(dihydrogen phosphate);2-hydroxyethylazanium
CID 172792827
hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 102112051
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120

Frequently Asked Questions

What is the IUPAC name of azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium?
The IUPAC name of azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium (CID 175241378) is azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium.
What is the SMILES notation for azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium?
The canonical SMILES for azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)C(CCO)c1ccccc1.N.O=P([O-])(O)O.
What is the InChIKey of azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium?
The InChIKey is ZJUGGXINNVXZRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50NO.H3N.H3O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-28(2,3)27(23-25-29)26-21-18-17-19-22-26;;1-5(2,3)4/h17-19,21-22,27,29H,4-16,20,23-25H2,1-3H3;1H3;(H3,1,2,3,4)/q+1;;/p-1.
What are the key properties of azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium?
azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium has a molecular weight of 518.72 g/mol, XLogP of 6.27, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;dihydrogen phosphate;hexadecyl-(3-hydroxy-1-phenylpropyl)-dimethylazanium is sourced from PubChem (CID 175241378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).