[2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride

C12H25ClN2O3 — CID 88595619

IUPAC[2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride
SMILESC=C(C)C(=O)NC(C(O)CO)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C12H24N2O3.ClH/c1-6-7-14(4,5)11(10(16)8-15)13-12(17)9(2)3;/h10-11,15-16H,2,6-8H2,1,3-5H3;1H
InChIKeyDIFMDXAAJRHKMV-UHFFFAOYSA-N
MW280.80 g/mol
LogP-3.15
Rot. Bonds7

About [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride

[2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride (PubChem CID 88595619) has the molecular formula C12H25ClN2O3 and a molecular weight of 280.80 g/mol. Its IUPAC name is [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride.

Molecular Properties

Compound Name[2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride
PubChem CID88595619
Molecular FormulaC12H25ClN2O3
Molecular Weight280.80 g/mol
Exact Mass280.16
IUPAC Name[2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride
SMILESC=C(C)C(=O)NC(C(O)CO)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C12H24N2O3.ClH/c1-6-7-14(4,5)11(10(16)8-15)13-12(17)9(2)3;/h10-11,15-16H,2,6-8H2,1,3-5H3;1H
InChIKeyDIFMDXAAJRHKMV-UHFFFAOYSA-N
XLogP-3.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 5-3.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium
CID 140958393
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
dimethyl-[(2-methylprop-2-enoylamino)methyl]-propylazanium bromide
CID 87673706
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate
CID 174689164
ethyl-dimethyl-[3-(2-methylprop-2-enoylamino)pentyl]azanium
CID 87943234
2-methyl-N-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]prop-2-enamide
CID 22858879
dimethyl-[2-(2-methylprop-2-enoylamino)propyl]-octadecylazanium bromide
CID 157429845
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-propylazanium bromide
CID 175171875
N-(1-chloropropyl)-2-methylprop-2-enamide
CID 23228242
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride?
The IUPAC name of [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride (CID 88595619) is [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride.
What is the SMILES notation for [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride?
The canonical SMILES for [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride is C=C(C)C(=O)NC(C(O)CO)[N+](C)(C)CCC.[Cl-].
What is the InChIKey of [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride?
The InChIKey is DIFMDXAAJRHKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.ClH/c1-6-7-14(4,5)11(10(16)8-15)13-12(17)9(2)3;/h10-11,15-16H,2,6-8H2,1,3-5H3;1H.
What are the key properties of [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride?
[2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride has a molecular weight of 280.80 g/mol, XLogP of -3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride is sourced from PubChem (CID 88595619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).