2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride

C20H32ClN3O2 — CID 45263213

IUPAC2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCc1ccc(-c2cnc(C(N)(CO)CO)[nH]2)cc1.Cl
InChIInChI=1S/C20H31N3O2.ClH/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-22-19(23-18)20(21,14-24)15-25;/h9-13,24-25H,2-8,14-15,21H2,1H3,(H,22,23);1H
InChIKeyYUVOWUVQMVCDFY-UHFFFAOYSA-N
MW381.95 g/mol
LogP3.54
Rot. Bonds11

About 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride

2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride (PubChem CID 45263213) has the molecular formula C20H32ClN3O2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride
PubChem CID45263213
Molecular FormulaC20H32ClN3O2
Molecular Weight381.95 g/mol
Exact Mass381.22
IUPAC Name2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCc1ccc(-c2cnc(C(N)(CO)CO)[nH]2)cc1.Cl
InChIInChI=1S/C20H31N3O2.ClH/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-22-19(23-18)20(21,14-24)15-25;/h9-13,24-25H,2-8,14-15,21H2,1H3,(H,22,23);1H
InChIKeyYUVOWUVQMVCDFY-UHFFFAOYSA-N
XLogP3.54
TPSA95.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride (CID 45263213) is 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride is CCCCCCCCc1ccc(-c2cnc(C(N)(CO)CO)[nH]2)cc1.Cl.
What is the InChIKey of 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride?
The InChIKey is YUVOWUVQMVCDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.ClH/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)18-13-22-19(23-18)20(21,14-24)15-25;/h9-13,24-25H,2-8,14-15,21H2,1H3,(H,22,23);1H.
What are the key properties of 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride?
2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride has a molecular weight of 381.95 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-(4-octylphenyl)-1H-imidazol-2-yl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 45263213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).