[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride

C10H21ClN2O2 — CID 87578260

IUPAC[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
SMILESC=C(C)C(=O)NC(O)(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H20N2O2.ClH/c1-7-10(14,12(4,5)6)11-9(13)8(2)3;/h14H,2,7H2,1,3-6H3;1H
InChIKeyQYCJXQQZABCQBI-UHFFFAOYSA-N
MW236.74 g/mol
LogP-2.56
Rot. Bonds4

About [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride

[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride (PubChem CID 87578260) has the molecular formula C10H21ClN2O2 and a molecular weight of 236.74 g/mol. Its IUPAC name is [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
PubChem CID87578260
Molecular FormulaC10H21ClN2O2
Molecular Weight236.74 g/mol
Exact Mass236.13
IUPAC Name[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
SMILESC=C(C)C(=O)NC(O)(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H20N2O2.ClH/c1-7-10(14,12(4,5)6)11-9(13)8(2)3;/h14H,2,7H2,1,3-6H3;1H
InChIKeyQYCJXQQZABCQBI-UHFFFAOYSA-N
XLogP-2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 5-2.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium
CID 87578261
N-[3-(aminomethyl)pentan-3-yl]-2-methylprop-2-enamide
CID 87432428
2-amino-3-hydroxy-2-methyl-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 54086447
N-(3-ethyl-1-oxopentan-3-yl)-2-methylprop-2-enamide;hydrochloride
CID 173326551
trimethyl-[6-methyl-6-(2-methylprop-2-enoylamino)octan-3-yl]azanium
CID 18366336
2,3-dihydroxy-2-(2-methylprop-2-enoylamino)propanoic acid
CID 150718291
[2-(2-methylprop-2-enoylamino)-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 154599042
N'-ethyl-2-methylprop-2-enehydrazide
CID 18424014
3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid
CID 87115726
acetic acid;N-[2-(dimethylamino)-1-hydroxypentan-2-yl]-2-methylprop-2-enamide
CID 173428531
1,1-dihydroxypropyl-dimethyl-(3-methyl-2-oxobut-3-enyl)azanium
CID 142903075
N-[5-(aminomethyl)nonan-5-yl]-2-methylprop-2-enamide
CID 88853060

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride?
The IUPAC name of [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride (CID 87578260) is [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride.
What is the SMILES notation for [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride?
The canonical SMILES for [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride is C=C(C)C(=O)NC(O)(CC)[N+](C)(C)C.[Cl-].
What is the InChIKey of [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride?
The InChIKey is QYCJXQQZABCQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2.ClH/c1-7-10(14,12(4,5)6)11-9(13)8(2)3;/h14H,2,7H2,1,3-6H3;1H.
What are the key properties of [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride?
[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride has a molecular weight of 236.74 g/mol, XLogP of -2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride is sourced from PubChem (CID 87578260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).