[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride

C18H24ClNO3 — CID 110185524

IUPAC[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride
SMILESCC([NH2+]CCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.[Cl-]
InChIInChI=1S/C18H23NO3.ClH/c1-13(18(22)15-6-10-17(21)11-7-15)19-12-2-3-14-4-8-16(20)9-5-14;/h4-11,13,18-22H,2-3,12H2,1H3;1H
InChIKeyJAINSMKLPHURSO-UHFFFAOYSA-N
MW337.85 g/mol
LogP-1.28
Rot. Bonds7

About [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride

[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride (PubChem CID 110185524) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride
PubChem CID110185524
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride
SMILESCC([NH2+]CCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.[Cl-]
InChIInChI=1S/C18H23NO3.ClH/c1-13(18(22)15-6-10-17(21)11-7-15)19-12-2-3-14-4-8-16(20)9-5-14;/h4-11,13,18-22H,2-3,12H2,1H3;1H
InChIKeyJAINSMKLPHURSO-UHFFFAOYSA-N
XLogP-1.28
TPSA77.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
CID 110185130
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-propylazanium chloride
CID 110184055
[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(4-methylphenyl)propyl]azanium chloride
CID 110185128
3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride
CID 110186082
3-(3,4-dimethoxyphenyl)propyl-[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]azanium chloride
CID 110185116
[1-hydroxy-1-(4-phenylmethoxyphenyl)propan-2-yl]-[3-(3-methoxyphenyl)propyl]azanium chloride
CID 110185098
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(3-hydroxy-5-methoxyphenyl)-3-oxopropyl]azanium chloride
CID 110175834
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110179956
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]azanium
CID 38988422
4-[4,4-bis(4-hydroxyphenyl)butyl]phenol
CID 56999686
4-(4-methylpentyl)phenol;phenol
CID 174866001

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride?
The IUPAC name of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride (CID 110185524) is [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride.
What is the SMILES notation for [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride?
The canonical SMILES for [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride is CC([NH2+]CCCc1ccc(O)cc1)C(O)c1ccc(O)cc1.[Cl-].
What is the InChIKey of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride?
The InChIKey is JAINSMKLPHURSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3.ClH/c1-13(18(22)15-6-10-17(21)11-7-15)19-12-2-3-14-4-8-16(20)9-5-14;/h4-11,13,18-22H,2-3,12H2,1H3;1H.
What are the key properties of [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride?
[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride has a molecular weight of 337.85 g/mol, XLogP of -1.28, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-[3-(4-hydroxyphenyl)propyl]azanium chloride is sourced from PubChem (CID 110185524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).