tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride

C27H68Cl4N5O5+ — CID 159937172

IUPACtris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride
SMILESCCC(O)C[NH+](C)C.CCC(O)C[NH+](C)C.C[N+]1(C)CC(O)C1.C[N+]1(C)CC(O)C1.C[N+]1(C)CC(O)C1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C6H15NO.3C5H12NO.4ClH/c2*1-4-6(8)5-7(2)3;3*1-6(2)3-5(7)4-6;;;;/h2*6,8H,4-5H2,1-3H3;3*5,7H,3-4H2,1-2H3;4*1H/q;;3*+1;;;;/p-2
InChIKeyAHQYKHUQKYABPI-UHFFFAOYSA-L
MW684.68 g/mol
LogP-15.87
Rot. Bonds6

About tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride

tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride (PubChem CID 159937172) has the molecular formula C27H68Cl4N5O5+ and a molecular weight of 684.68 g/mol. Its IUPAC name is tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride.

Molecular Properties

Compound Nametris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride
PubChem CID159937172
Molecular FormulaC27H68Cl4N5O5+
Molecular Weight684.68 g/mol
Exact Mass682.40
IUPAC Nametris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride
SMILESCCC(O)C[NH+](C)C.CCC(O)C[NH+](C)C.C[N+]1(C)CC(O)C1.C[N+]1(C)CC(O)C1.C[N+]1(C)CC(O)C1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/2C6H15NO.3C5H12NO.4ClH/c2*1-4-6(8)5-7(2)3;3*1-6(2)3-5(7)4-6;;;;/h2*6,8H,4-5H2,1-3H3;3*5,7H,3-4H2,1-2H3;4*1H/q;;3*+1;;;;/p-2
InChIKeyAHQYKHUQKYABPI-UHFFFAOYSA-L
XLogP-15.87
TPSA110.03 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.68
LogP ≤ 5-15.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride?
The IUPAC name of tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride (CID 159937172) is tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride.
What is the SMILES notation for tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride?
The canonical SMILES for tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride is CCC(O)C[NH+](C)C.CCC(O)C[NH+](C)C.C[N+]1(C)CC(O)C1.C[N+]1(C)CC(O)C1.C[N+]1(C)CC(O)C1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride?
The InChIKey is AHQYKHUQKYABPI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H15NO.3C5H12NO.4ClH/c2*1-4-6(8)5-7(2)3;3*1-6(2)3-5(7)4-6;;;;/h2*6,8H,4-5H2,1-3H3;3*5,7H,3-4H2,1-2H3;4*1H/q;;3*+1;;;;/p-2.
What are the key properties of tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride?
tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride has a molecular weight of 684.68 g/mol, XLogP of -15.87, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1-dimethylazetidin-1-ium-3-ol);bis(2-hydroxybutyl(dimethyl)azanium);tetrachloride is sourced from PubChem (CID 159937172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).