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

C10H20ClNO2 — CID 87899302

IUPAC2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)CC(O)CO.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-4-6-11(3,7-5-2)8-10(13)9-12;/h4-5,10,12-13H,1-2,6-9H2,3H3;1H/q+1;/p-1
InChIKeyRLEGMOQVNMRNMA-UHFFFAOYSA-M
MW221.73 g/mol
LogP-2.84
Rot. Bonds7

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

2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride (PubChem CID 87899302) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride
PubChem CID87899302
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Name2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)CC(O)CO.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-4-6-11(3,7-5-2)8-10(13)9-12;/h4-5,10,12-13H,1-2,6-9H2,3H3;1H/q+1;/p-1
InChIKeyRLEGMOQVNMRNMA-UHFFFAOYSA-M
XLogP-2.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride?
The IUPAC name of 2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride (CID 87899302) is 2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for 2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for 2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride is C=CC[N+](C)(CC=C)CC(O)CO.[Cl-].
What is the InChIKey of 2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride?
The InChIKey is RLEGMOQVNMRNMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.ClH/c1-4-6-11(3,7-5-2)8-10(13)9-12;/h4-5,10,12-13H,1-2,6-9H2,3H3;1H/q+1;/p-1.
What are the key properties of 2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride?
2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride has a molecular weight of 221.73 g/mol, XLogP of -2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl-methyl-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 87899302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).