bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate

C12H34Cl2N2O3 — CID 173377336

IUPACbis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate
SMILESCC(O)C[N+](C)(C)C.CC(O)C[N+](C)(C)C.O.[Cl-].[Cl-]
InChIInChI=1S/2C6H16NO.2ClH.H2O/c2*1-6(8)5-7(2,3)4;;;/h2*6,8H,5H2,1-4H3;2*1H;1H2/q2*+1;;;/p-2
InChIKeyRMPUANLMKKDZPP-UHFFFAOYSA-L
MW325.32 g/mol
LogP-6.67
Rot. Bonds4

About bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate

bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate (PubChem CID 173377336) has the molecular formula C12H34Cl2N2O3 and a molecular weight of 325.32 g/mol. Its IUPAC name is bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate.

Molecular Properties

Compound Namebis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate
PubChem CID173377336
Molecular FormulaC12H34Cl2N2O3
Molecular Weight325.32 g/mol
Exact Mass324.19
IUPAC Namebis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate
SMILESCC(O)C[N+](C)(C)C.CC(O)C[N+](C)(C)C.O.[Cl-].[Cl-]
InChIInChI=1S/2C6H16NO.2ClH.H2O/c2*1-6(8)5-7(2,3)4;;;/h2*6,8H,5H2,1-4H3;2*1H;1H2/q2*+1;;;/p-2
InChIKeyRMPUANLMKKDZPP-UHFFFAOYSA-L
XLogP-6.67
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-6.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropyl(trimethyl)azanium iodide
CID 10263892
N,N-dimethylmethanamine;2-hydroxypropyl(trimethyl)azanium
CID 87756343
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
2-hydroxypropyl(trimethyl)azanium;perchloric acid
CID 87344465
azane;formic acid;2-hydroxypropyl(trimethyl)azanium
CID 174711582
2-hydroxypropyl(trimethyl)azanium;prop-2-enamide;chloride
CID 160609896
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380
2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate;hydrochloride
CID 175459038
2-hydroxypropyl(trimethyl)azanium;octadecanoate
CID 141310032
CID 158929584
CID 158929584
(2-hydroxy-2-sulfanylethyl)-trimethylazanium
CID 87329040

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate?
The IUPAC name of bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate (CID 173377336) is bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate.
What is the SMILES notation for bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate?
The canonical SMILES for bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate is CC(O)C[N+](C)(C)C.CC(O)C[N+](C)(C)C.O.[Cl-].[Cl-].
What is the InChIKey of bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate?
The InChIKey is RMPUANLMKKDZPP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H16NO.2ClH.H2O/c2*1-6(8)5-7(2,3)4;;;/h2*6,8H,5H2,1-4H3;2*1H;1H2/q2*+1;;;/p-2.
What are the key properties of bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate?
bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate has a molecular weight of 325.32 g/mol, XLogP of -6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate is sourced from PubChem (CID 173377336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).