2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium

C8H18NO3+ — CID 87816797

IUPAC2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)OCC(O)CO
InChIInChI=1S/C8H18NO3/c1-4-5-9(2,3)12-7-8(11)6-10/h4,8,10-11H,1,5-7H2,2-3H3/q+1
InChIKeyYBQZVMQTMFVIDY-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.47
Rot. Bonds6

About 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium

2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium (PubChem CID 87816797) has the molecular formula C8H18NO3+ and a molecular weight of 176.24 g/mol. Its IUPAC name is 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium.

Molecular Properties

Compound Name2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium
PubChem CID87816797
Molecular FormulaC8H18NO3+
Molecular Weight176.24 g/mol
Exact Mass176.13
IUPAC Name2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium
SMILESC=CC[N+](C)(C)OCC(O)CO
InChIInChI=1S/C8H18NO3/c1-4-5-9(2,3)12-7-8(11)6-10/h4,8,10-11H,1,5-7H2,2-3H3/q+1
InChIKeyYBQZVMQTMFVIDY-UHFFFAOYSA-N
XLogP-0.47
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride
CID 87816796
2,3-dihydroxypropyl-tris(prop-2-enyl)azanium
CID 87769825
methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
dimethoxymethane;3-prop-2-enylperoxypropane-1,2-diol
CID 174423077
3-(2-methylbut-3-en-2-yloxy)propane-1,2-diol
CID 171441788
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium
CID 89337640
copper;2,3-dihydroxypropyl acetate
CID 175414462
hexa-1,5-diene;propane-1,2,3-triol
CID 91872897
ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol
CID 144746552
bis(phosphoryl trichloride);3-prop-2-enoxypropane-1,2-diol
CID 174422738
CID 88654281
CID 88654281

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium?
The IUPAC name of 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium (CID 87816797) is 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium.
What is the SMILES notation for 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium?
The canonical SMILES for 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium is C=CC[N+](C)(C)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium?
The InChIKey is YBQZVMQTMFVIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO3/c1-4-5-9(2,3)12-7-8(11)6-10/h4,8,10-11H,1,5-7H2,2-3H3/q+1.
What are the key properties of 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium?
2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium has a molecular weight of 176.24 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium is sourced from PubChem (CID 87816797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).