[(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate

C20H32N3O5P — CID 44591265

IUPAC[(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1
InChIInChI=1S/C20H32N3O5P/c1-3-4-5-6-7-8-13-27-17-11-9-16(10-12-17)18-14-22-19(23-18)20(2,21)15-28-29(24,25)26/h9-12,14H,3-8,13,15,21H2,1-2H3,(H,22,23)(H2,24,25,26)/t20-/m0/s1
InChIKeyJJPKCGYTCKVOEU-FQEVSTJZSA-N
MW425.47 g/mol
LogP4.10
Rot. Bonds13

About [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate

[(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 44591265) has the molecular formula C20H32N3O5P and a molecular weight of 425.47 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate
PubChem CID44591265
Molecular FormulaC20H32N3O5P
Molecular Weight425.47 g/mol
Exact Mass425.21
IUPAC Name[(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1
InChIInChI=1S/C20H32N3O5P/c1-3-4-5-6-7-8-13-27-17-11-9-16(10-12-17)18-14-22-19(23-18)20(2,21)15-28-29(24,25)26/h9-12,14H,3-8,13,15,21H2,1-2H3,(H,22,23)(H2,24,25,26)/t20-/m0/s1
InChIKeyJJPKCGYTCKVOEU-FQEVSTJZSA-N
XLogP4.10
TPSA130.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 44591265) is [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate is CCCCCCCCOc1ccc(-c2cnc([C@@](C)(N)COP(=O)(O)O)[nH]2)cc1.
What is the InChIKey of [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is JJPKCGYTCKVOEU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N3O5P/c1-3-4-5-6-7-8-13-27-17-11-9-16(10-12-17)18-14-22-19(23-18)20(2,21)15-28-29(24,25)26/h9-12,14H,3-8,13,15,21H2,1-2H3,(H,22,23)(H2,24,25,26)/t20-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 425.47 g/mol, XLogP of 4.10, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[5-(4-octoxyphenyl)-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 44591265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).