[(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium

C6H15ClNO+ — CID 88657543

IUPAC[(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC[C@@H](O)Cl
InChIInChI=1S/C6H15ClNO/c1-8(2,3)5-4-6(7)9/h6,9H,4-5H2,1-3H3/q+1/t6-/m1/s1
InChIKeyZZNXHWVURGKLDG-ZCFIWIBFSA-N
MW152.65 g/mol
LogP0.64
Rot. Bonds3

About [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium

[(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium (PubChem CID 88657543) has the molecular formula C6H15ClNO+ and a molecular weight of 152.65 g/mol. Its IUPAC name is [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium
PubChem CID88657543
Molecular FormulaC6H15ClNO+
Molecular Weight152.65 g/mol
Exact Mass152.08
IUPAC Name[(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC[C@@H](O)Cl
InChIInChI=1S/C6H15ClNO/c1-8(2,3)5-4-6(7)9/h6,9H,4-5H2,1-3H3/q+1/t6-/m1/s1
InChIKeyZZNXHWVURGKLDG-ZCFIWIBFSA-N
XLogP0.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.65
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxybutyl(trimethyl)azanium hydroxide
CID 22731873
3,3-dihydroxypropyl(trimethyl)azanium bromide
CID 174814493
1,5-dichloropentane-1,5-diol
CID 57079460
3,4-dimethylpentyl(trimethyl)azanium
CID 175623518
1,4,4-trichlorobutan-1-ol
CID 140995909
[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide
CID 11055790
(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 57185651
[(3R)-3-carboxy-3-hydroxypropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium
CID 173359091
5,6-dichlorohexan-2-ol
CID 18921122
1-chlorohexadecan-1-ol
CID 87967130
trimethyl-[2-(trimethylazaniumyl)ethyl]azanium dibromide
CID 71381310
[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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium?
The IUPAC name of [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium (CID 88657543) is [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium is C[N+](C)(C)CC[C@@H](O)Cl.
What is the InChIKey of [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium?
The InChIKey is ZZNXHWVURGKLDG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H15ClNO/c1-8(2,3)5-4-6(7)9/h6,9H,4-5H2,1-3H3/q+1/t6-/m1/s1.
What are the key properties of [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium?
[(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium has a molecular weight of 152.65 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-chloro-3-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 88657543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).