bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride

C12H24ClNO4 — CID 10221373

IUPACbis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(CC(O)CO)CC(O)CO.[Cl-]
InChIInChI=1S/C12H24NO4.ClH/c1-3-5-13(6-4-2,7-11(16)9-14)8-12(17)10-15;/h3-4,11-12,14-17H,1-2,5-10H2;1H/q+1;/p-1
InChIKeyJLQFVBXJLXIUBT-UHFFFAOYSA-M
MW281.78 g/mol
LogP-4.11
Rot. Bonds10

About bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride

bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride (PubChem CID 10221373) has the molecular formula C12H24ClNO4 and a molecular weight of 281.78 g/mol. Its IUPAC name is bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Namebis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride
PubChem CID10221373
Molecular FormulaC12H24ClNO4
Molecular Weight281.78 g/mol
Exact Mass281.14
IUPAC Namebis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(CC(O)CO)CC(O)CO.[Cl-]
InChIInChI=1S/C12H24NO4.ClH/c1-3-5-13(6-4-2,7-11(16)9-14)8-12(17)10-15;/h3-4,11-12,14-17H,1-2,5-10H2;1H/q+1;/p-1
InChIKeyJLQFVBXJLXIUBT-UHFFFAOYSA-M
XLogP-4.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 5-4.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride?
The IUPAC name of bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride (CID 10221373) is bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride is C=CC[N+](CC=C)(CC(O)CO)CC(O)CO.[Cl-].
What is the InChIKey of bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride?
The InChIKey is JLQFVBXJLXIUBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO4.ClH/c1-3-5-13(6-4-2,7-11(16)9-14)8-12(17)10-15;/h3-4,11-12,14-17H,1-2,5-10H2;1H/q+1;/p-1.
What are the key properties of bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride?
bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride has a molecular weight of 281.78 g/mol, XLogP of -4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxypropyl)-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 10221373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).