[dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate

C22H26NO5P — CID 87158886

IUPAC[dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate
SMILESC[N+](C)(COP(=O)([O-])O)C(CCOc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C22H26NO5P/c1-23(2,17-28-29(24,25)26)21(19-10-4-3-5-11-19)15-16-27-22-14-8-12-18-9-6-7-13-20(18)22/h3-14,21H,15-17H2,1-2H3,(H-,24,25,26)
InChIKeyVQTGSMYRSQRZLB-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.86
Rot. Bonds9

About [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate

[dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate (PubChem CID 87158886) has the molecular formula C22H26NO5P and a molecular weight of 415.43 g/mol. Its IUPAC name is [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate
PubChem CID87158886
Molecular FormulaC22H26NO5P
Molecular Weight415.43 g/mol
Exact Mass415.15
IUPAC Name[dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate
SMILESC[N+](C)(COP(=O)([O-])O)C(CCOc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C22H26NO5P/c1-23(2,17-28-29(24,25)26)21(19-10-4-3-5-11-19)15-16-27-22-14-8-12-18-9-6-7-13-20(18)22/h3-14,21H,15-17H2,1-2H3,(H-,24,25,26)
InChIKeyVQTGSMYRSQRZLB-UHFFFAOYSA-N
XLogP3.86
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium
CID 87158822
ethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium
CID 173469906
dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium
CID 87158820
2-[2-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 122611590
1-(4-methylpentoxy)naphthalene
CID 83168126
(1S)-N-(2-naphthalen-1-yloxyethyl)-1-phenylethanamine
CID 2183529
2-naphthalen-1-yloxyethyl-[(1R)-1-phenylethyl]azanium
CID 2183530
2-naphthalen-1-yloxy-N-(1-phenylethyl)acetamide
CID 4513591
bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate
CID 53233761
2-methyl-5-naphthalen-1-yloxypentanamide
CID 142457720
3-naphthalen-1-yloxy-N-[(1S)-1-phenylethyl]propan-1-amine
CID 2183626
3-naphthalen-1-yloxypropyl-[(1R)-1-phenylethyl]azanium
CID 2183627

Frequently Asked Questions

What is the IUPAC name of [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate?
The IUPAC name of [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate (CID 87158886) is [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate.
What is the SMILES notation for [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate?
The canonical SMILES for [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate is C[N+](C)(COP(=O)([O-])O)C(CCOc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate?
The InChIKey is VQTGSMYRSQRZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO5P/c1-23(2,17-28-29(24,25)26)21(19-10-4-3-5-11-19)15-16-27-22-14-8-12-18-9-6-7-13-20(18)22/h3-14,21H,15-17H2,1-2H3,(H-,24,25,26).
What are the key properties of [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate?
[dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate has a molecular weight of 415.43 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate is sourced from PubChem (CID 87158886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).