[(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride

C14H18Cl2N2O2 — CID 139065315

IUPAC[(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+][C@H](c1ccccc1O)[C@@H]([NH3+])c1ccccc1O
InChIInChI=1S/C14H16N2O2.2ClH/c15-13(9-5-1-3-7-11(9)17)14(16)10-6-2-4-8-12(10)18;;/h1-8,13-14,17-18H,15-16H2;2*1H/t13-,14+;;
InChIKeyFSQLRMWRYPBIRJ-DUFSSLHGSA-N
MW317.22 g/mol
LogP-5.63
Rot. Bonds3

About [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride

[(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride (PubChem CID 139065315) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride.

Molecular Properties

Compound Name[(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride
PubChem CID139065315
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name[(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride
SMILES[Cl-].[Cl-].[NH3+][C@H](c1ccccc1O)[C@@H]([NH3+])c1ccccc1O
InChIInChI=1S/C14H16N2O2.2ClH/c15-13(9-5-1-3-7-11(9)17)14(16)10-6-2-4-8-12(10)18;;/h1-8,13-14,17-18H,15-16H2;2*1H/t13-,14+;;
InChIKeyFSQLRMWRYPBIRJ-DUFSSLHGSA-N
XLogP-5.63
TPSA95.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 5-5.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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2-(1-fluoroprop-2-enyl)phenol
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lithium;hydride;2-propan-2-ylphenol
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2-[2-chloro-1-(2-hydroxyphenyl)ethyl]phenol
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2-[2-(2-hydroxyphenyl)-1,2-bis(4-hydroxyphenyl)ethyl]phenol
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2-[hydroxy(pyridin-4-yl)methyl]phenol
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2-(4-methylpent-1-en-3-yl)phenol
CID 15879996

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride?
The IUPAC name of [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride (CID 139065315) is [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride.
What is the SMILES notation for [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride?
The canonical SMILES for [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride is [Cl-].[Cl-].[NH3+][C@H](c1ccccc1O)[C@@H]([NH3+])c1ccccc1O.
What is the InChIKey of [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride?
The InChIKey is FSQLRMWRYPBIRJ-DUFSSLHGSA-N. The full InChI is InChI=1S/C14H16N2O2.2ClH/c15-13(9-5-1-3-7-11(9)17)14(16)10-6-2-4-8-12(10)18;;/h1-8,13-14,17-18H,15-16H2;2*1H/t13-,14+;;.
What are the key properties of [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride?
[(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride has a molecular weight of 317.22 g/mol, XLogP of -5.63, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride is sourced from PubChem (CID 139065315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).