[(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate

C23H35N2O5P — CID 15667280

IUPAC[(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(C)C[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C23H35N2O5P/c1-18(2)14-22(17-30-31(27,28)29-13-12-25(3,4)5)24-23(26)16-19-10-11-20-8-6-7-9-21(20)15-19/h6-11,15,18,22H,12-14,16-17H2,1-5H3,(H-,24,26,27,28)/t22-/m1/s1
InChIKeyAKYKXMGNIITTBX-JOCHJYFZSA-N
MW450.52 g/mol
LogP3.12
Rot. Bonds12

About [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 15667280) has the molecular formula C23H35N2O5P and a molecular weight of 450.52 g/mol. Its IUPAC name is [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID15667280
Molecular FormulaC23H35N2O5P
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name[(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(C)C[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C23H35N2O5P/c1-18(2)14-22(17-30-31(27,28)29-13-12-25(3,4)5)24-23(26)16-19-10-11-20-8-6-7-9-21(20)15-19/h6-11,15,18,22H,12-14,16-17H2,1-5H3,(H-,24,26,27,28)/t22-/m1/s1
InChIKeyAKYKXMGNIITTBX-JOCHJYFZSA-N
XLogP3.12
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 15667280) is [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate is CC(C)C[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is AKYKXMGNIITTBX-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H35N2O5P/c1-18(2)14-22(17-30-31(27,28)29-13-12-25(3,4)5)24-23(26)16-19-10-11-20-8-6-7-9-21(20)15-19/h6-11,15,18,22H,12-14,16-17H2,1-5H3,(H-,24,26,27,28)/t22-/m1/s1.
What are the key properties of [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 450.52 g/mol, XLogP of 3.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 15667280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).