dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium

C29H33NO5P+ — CID 87158820

IUPACdimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium
SMILESC[N+](C)(C(Cc1ccccc1)OP(=O)(O)O)C(CCOc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H32NO5P/c1-30(2,29(35-36(31,32)33)22-23-12-5-3-6-13-23)27(25-15-7-4-8-16-25)20-21-34-28-19-11-17-24-14-9-10-18-26(24)28/h3-19,27,29H,20-22H2,1-2H3,(H-,31,32,33)/p+1
InChIKeyROTHFEUBRKFLFU-UHFFFAOYSA-O
MW506.56 g/mol
LogP6.10
Rot. Bonds11

About dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium

dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium (PubChem CID 87158820) has the molecular formula C29H33NO5P+ and a molecular weight of 506.56 g/mol. Its IUPAC name is dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium.

Molecular Properties

Compound Namedimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium
PubChem CID87158820
Molecular FormulaC29H33NO5P+
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Namedimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium
SMILESC[N+](C)(C(Cc1ccccc1)OP(=O)(O)O)C(CCOc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C29H32NO5P/c1-30(2,29(35-36(31,32)33)22-23-12-5-3-6-13-23)27(25-15-7-4-8-16-25)20-21-34-28-19-11-17-24-14-9-10-18-26(24)28/h3-19,27,29H,20-22H2,1-2H3,(H-,31,32,33)/p+1
InChIKeyROTHFEUBRKFLFU-UHFFFAOYSA-O
XLogP6.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)azaniumyl]methyl hydrogen phosphate
CID 87158886
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
(2R)-N-(2-naphthalen-1-yloxyethyl)-2,3-diphenylpropanamide
CID 27154473
1-[2-(1-phenylpropan-2-yloxy)ethoxy]naphthalene
CID 71242526
2-[2-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 122611590
tert-butyl N-(3-naphthalen-1-yloxy-1-phenylpropyl)carbamate
CID 121230742
N-naphthalen-1-yloxy-1-phenylpropan-2-amine;sulfuric acid
CID 174609080
2-naphthalen-1-yloxyethyl acetate
CID 23049663
(2S)-2-amino-4-naphthalen-1-yloxybutanamide
CID 174561854
2-amino-4-naphthalen-1-yloxybutanamide
CID 63040100
1-(4-methylpentoxy)naphthalene
CID 83168126

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium?
The IUPAC name of dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium (CID 87158820) is dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium.
What is the SMILES notation for dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium?
The canonical SMILES for dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium is C[N+](C)(C(Cc1ccccc1)OP(=O)(O)O)C(CCOc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium?
The InChIKey is ROTHFEUBRKFLFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H32NO5P/c1-30(2,29(35-36(31,32)33)22-23-12-5-3-6-13-23)27(25-15-7-4-8-16-25)20-21-34-28-19-11-17-24-14-9-10-18-26(24)28/h3-19,27,29H,20-22H2,1-2H3,(H-,31,32,33)/p+1.
What are the key properties of dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium?
dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium has a molecular weight of 506.56 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-naphthalen-1-yloxy-1-phenylpropyl)-(2-phenyl-1-phosphonooxyethyl)azanium is sourced from PubChem (CID 87158820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).