bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium

C66H75N3O7P+3 — CID 87158822

IUPACbis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium
SMILESC[N+](C)(COP(=O)(OC[N+](C)(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1)OC[N+](C)(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1)[C@@H](CCOc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C66H75N3O7P/c1-67(2,61(55-28-10-7-11-29-55)43-46-71-64-40-22-34-52-25-16-19-37-58(52)64)49-74-77(70,75-50-68(3,4)62(56-30-12-8-13-31-56)44-47-72-65-41-23-35-53-26-17-20-38-59(53)65)76-51-69(5,6)63(57-32-14-9-15-33-57)45-48-73-66-42-24-36-54-27-18-21-39-60(54)66/h7-42,61-63H,43-51H2,1-6H3/q+3/t61-,62-,63-/m0/s1
InChIKeyVEXMAAWRCWLQRK-QPUNLCADSA-N
MW1053.31 g/mol
LogP15.34
Rot. Bonds27

About bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium

bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium (PubChem CID 87158822) has the molecular formula C66H75N3O7P+3 and a molecular weight of 1053.31 g/mol. Its IUPAC name is bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium.

Molecular Properties

Compound Namebis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium
PubChem CID87158822
Molecular FormulaC66H75N3O7P+3
Molecular Weight1053.31 g/mol
Exact Mass1052.53
IUPAC Namebis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium
SMILESC[N+](C)(COP(=O)(OC[N+](C)(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1)OC[N+](C)(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1)[C@@H](CCOc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C66H75N3O7P/c1-67(2,61(55-28-10-7-11-29-55)43-46-71-64-40-22-34-52-25-16-19-37-58(52)64)49-74-77(70,75-50-68(3,4)62(56-30-12-8-13-31-56)44-47-72-65-41-23-35-53-26-17-20-38-59(53)65)76-51-69(5,6)63(57-32-14-9-15-33-57)45-48-73-66-42-24-36-54-27-18-21-39-60(54)66/h7-42,61-63H,43-51H2,1-6H3/q+3/t61-,62-,63-/m0/s1
InChIKeyVEXMAAWRCWLQRK-QPUNLCADSA-N
XLogP15.34
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.31
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium?
The IUPAC name of bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium (CID 87158822) is bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium.
What is the SMILES notation for bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium?
The canonical SMILES for bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium is C[N+](C)(COP(=O)(OC[N+](C)(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1)OC[N+](C)(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium?
The InChIKey is VEXMAAWRCWLQRK-QPUNLCADSA-N. The full InChI is InChI=1S/C66H75N3O7P/c1-67(2,61(55-28-10-7-11-29-55)43-46-71-64-40-22-34-52-25-16-19-37-58(52)64)49-74-77(70,75-50-68(3,4)62(56-30-12-8-13-31-56)44-47-72-65-41-23-35-53-26-17-20-38-59(53)65)76-51-69(5,6)63(57-32-14-9-15-33-57)45-48-73-66-42-24-36-54-27-18-21-39-60(54)66/h7-42,61-63H,43-51H2,1-6H3/q+3/t61-,62-,63-/m0/s1.
What are the key properties of bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium?
bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium has a molecular weight of 1053.31 g/mol, XLogP of 15.34, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azaniumyl]methoxy]phosphoryloxymethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium is sourced from PubChem (CID 87158822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).