[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride

C9H20ClNO2 — CID 90659605

IUPAC[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride
SMILESC/C=C/OCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO2.ClH/c1-5-6-12-8-9(11)7-10(2,3)4;/h5-6,9,11H,7-8H2,1-4H3;1H/q+1;/p-1/b6-5+;
InChIKeyGENCQOJLQBBWGR-IPZCTEOASA-M
MW209.72 g/mol
LogP-2.39
Rot. Bonds5

About [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride

[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride (PubChem CID 90659605) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride
PubChem CID90659605
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Name[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride
SMILESC/C=C/OCC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO2.ClH/c1-5-6-12-8-9(11)7-10(2,3)4;/h5-6,9,11H,7-8H2,1-4H3;1H/q+1;/p-1/b6-5+;
InChIKeyGENCQOJLQBBWGR-IPZCTEOASA-M
XLogP-2.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 2793817
CID 2793817
CID 23227966
CID 23227966
CID 3022344
CID 3022344
CID 23227967
CID 23227967
CID 87899302
CID 87899302
CID 89291384
CID 89291384
CID 90250583
CID 90250583
CID 118345091
CID 118345091
CID 118345092
CID 118345092
CID 118348327
CID 118348327
CID 118348328
CID 118348328
CID 145119813
CID 145119813

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride?
The IUPAC name of [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride (CID 90659605) is [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride.
What is the SMILES notation for [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride?
The canonical SMILES for [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride is C/C=C/OCC(O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride?
The InChIKey is GENCQOJLQBBWGR-IPZCTEOASA-M. The full InChI is InChI=1S/C9H20NO2.ClH/c1-5-6-12-8-9(11)7-10(2,3)4;/h5-6,9,11H,7-8H2,1-4H3;1H/q+1;/p-1/b6-5+;.
What are the key properties of [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride?
[2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride has a molecular weight of 209.72 g/mol, XLogP of -2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(E)-prop-1-enoxy]propyl]-trimethylazanium chloride is sourced from PubChem (CID 90659605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).