2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride

C10H24ClNO4 — CID 86709256

IUPAC2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride
SMILESCC(C[N+](C)(C)CC(O)CO)OCCO.[Cl-]
InChIInChI=1S/C10H24NO4.ClH/c1-9(15-5-4-12)6-11(2,3)7-10(14)8-13;/h9-10,12-14H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyJDTCLLVOCMRUJW-UHFFFAOYSA-M
MW257.76 g/mol
LogP-4.18
Rot. Bonds8

About 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride

2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride (PubChem CID 86709256) has the molecular formula C10H24ClNO4 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride
PubChem CID86709256
Molecular FormulaC10H24ClNO4
Molecular Weight257.76 g/mol
Exact Mass257.14
IUPAC Name2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride
SMILESCC(C[N+](C)(C)CC(O)CO)OCCO.[Cl-]
InChIInChI=1S/C10H24NO4.ClH/c1-9(15-5-4-12)6-11(2,3)7-10(14)8-13;/h9-10,12-14H,4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyJDTCLLVOCMRUJW-UHFFFAOYSA-M
XLogP-4.18
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 5-4.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-hydroxyethoxy)propan-1-ol
CID 87093044
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380
2-[(2S)-pentan-2-yl]oxyethanol
CID 89167429
2-butan-2-yloxyethanol;rutherfordium
CID 164705656
2-(1-hydroperoxypropan-2-yloxy)ethanol
CID 22759520
2-(1-aminopropan-2-yloxy)ethanol;hydrochloride
CID 86645498
2,3-dihydroxypropyl-ethyl-[2-(2-hydroxyethoxy)ethyl]-(2-hydroxyethyl)azanium chloride
CID 86709254
2-[3-(2-hydroxyethoxy)butan-2-yloxy]ethanol
CID 14291300
2-(2-hydroxyethoxy)propane-1,1-diol
CID 159544993
2-[4-(2-aminoethoxy)butan-2-yloxy]ethanol
CID 138577092
3-(2-hydroxyethoxy)butyl formate
CID 88906039

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride?
The IUPAC name of 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride (CID 86709256) is 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride.
What is the SMILES notation for 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride?
The canonical SMILES for 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride is CC(C[N+](C)(C)CC(O)CO)OCCO.[Cl-].
What is the InChIKey of 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride?
The InChIKey is JDTCLLVOCMRUJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24NO4.ClH/c1-9(15-5-4-12)6-11(2,3)7-10(14)8-13;/h9-10,12-14H,4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride?
2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride has a molecular weight of 257.76 g/mol, XLogP of -4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)propyl]-dimethylazanium chloride is sourced from PubChem (CID 86709256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).