(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium

C11H21ClNO3+ — CID 174412638

IUPAC(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
SMILESC=C(C)C(=O)C(O)C[N+](C)(C)CC(O)CCl
InChIInChI=1S/C11H21ClNO3/c1-8(2)11(16)10(15)7-13(3,4)6-9(14)5-12/h9-10,14-15H,1,5-7H2,2-4H3/q+1
InChIKeyREIOELLJCMIHDL-UHFFFAOYSA-N
MW250.75 g/mol
LogP0.17
Rot. Bonds7

About (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium

(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium (PubChem CID 174412638) has the molecular formula C11H21ClNO3+ and a molecular weight of 250.75 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
PubChem CID174412638
Molecular FormulaC11H21ClNO3+
Molecular Weight250.75 g/mol
Exact Mass250.12
IUPAC Name(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
SMILESC=C(C)C(=O)C(O)C[N+](C)(C)CC(O)CCl
InChIInChI=1S/C11H21ClNO3/c1-8(2)11(16)10(15)7-13(3,4)6-9(14)5-12/h9-10,14-15H,1,5-7H2,2-4H3/q+1
InChIKeyREIOELLJCMIHDL-UHFFFAOYSA-N
XLogP0.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(3-chloro-2-hydroxypropyl)-trimethylazanium;acetate;hydrochloride
CID 21150043
carboxymethyl-(3-chloro-2-hydroxypropyl)-dimethylazanium
CID 19797980
(3-chloro-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoxy)ethyl]azanium chloride
CID 87407790
(3-chloro-2-hydroxypropyl)-[4-[(3-chloro-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium
CID 57185651
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 3022464
(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium
CID 87247999
azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
CID 174761463
3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 71431738
(5-chloro-4-hydroxypentan-2-yl)-dimethyl-(2-methylprop-2-enoyloxy)azanium chloride
CID 88759532
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid
CID 88853042

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium?
The IUPAC name of (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium (CID 174412638) is (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium.
What is the SMILES notation for (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium?
The canonical SMILES for (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium is C=C(C)C(=O)C(O)C[N+](C)(C)CC(O)CCl.
What is the InChIKey of (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium?
The InChIKey is REIOELLJCMIHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClNO3/c1-8(2)11(16)10(15)7-13(3,4)6-9(14)5-12/h9-10,14-15H,1,5-7H2,2-4H3/q+1.
What are the key properties of (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium?
(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium has a molecular weight of 250.75 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium is sourced from PubChem (CID 174412638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).