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

C8H18ClNO3 — CID 87816796

IUPAC2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)OCC(O)CO.[Cl-]
InChIInChI=1S/C8H18NO3.ClH/c1-4-5-9(2,3)12-7-8(11)6-10;/h4,8,10-11H,1,5-7H2,2-3H3;1H/q+1;/p-1
InChIKeyFEXMMTPLBGYJOO-UHFFFAOYSA-M
MW211.69 g/mol
LogP-3.46
Rot. Bonds6

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

2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride (PubChem CID 87816796) has the molecular formula C8H18ClNO3 and a molecular weight of 211.69 g/mol. Its IUPAC name is 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Name2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride
PubChem CID87816796
Molecular FormulaC8H18ClNO3
Molecular Weight211.69 g/mol
Exact Mass211.10
IUPAC Name2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)OCC(O)CO.[Cl-]
InChIInChI=1S/C8H18NO3.ClH/c1-4-5-9(2,3)12-7-8(11)6-10;/h4,8,10-11H,1,5-7H2,2-3H3;1H/q+1;/p-1
InChIKeyFEXMMTPLBGYJOO-UHFFFAOYSA-M
XLogP-3.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 5-3.46
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride?
The IUPAC name of 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride (CID 87816796) is 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride.
What is the SMILES notation for 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride?
The canonical SMILES for 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride is C=CC[N+](C)(C)OCC(O)CO.[Cl-].
What is the InChIKey of 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride?
The InChIKey is FEXMMTPLBGYJOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO3.ClH/c1-4-5-9(2,3)12-7-8(11)6-10;/h4,8,10-11H,1,5-7H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride?
2,3-dihydroxypropoxy-dimethyl-prop-2-enylazanium chloride has a molecular weight of 211.69 g/mol, XLogP of -3.46, 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 chloride is sourced from PubChem (CID 87816796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).