(6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride

C9H22Cl2N2O2 — CID 21126986

IUPAC(6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(C)CC(O)C(=O)CCCN.Cl.[Cl-]
InChIInChI=1S/C9H21N2O2.2ClH/c1-11(2,3)7-9(13)8(12)5-4-6-10;;/h9,13H,4-7,10H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyIVJLRCFUCWPPMV-UHFFFAOYSA-M
MW261.19 g/mol
LogP-3.21
Rot. Bonds6

About (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride

(6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride (PubChem CID 21126986) has the molecular formula C9H22Cl2N2O2 and a molecular weight of 261.19 g/mol. Its IUPAC name is (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name(6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride
PubChem CID21126986
Molecular FormulaC9H22Cl2N2O2
Molecular Weight261.19 g/mol
Exact Mass260.11
IUPAC Name(6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride
SMILESC[N+](C)(C)CC(O)C(=O)CCCN.Cl.[Cl-]
InChIInChI=1S/C9H21N2O2.2ClH/c1-11(2,3)7-9(13)8(12)5-4-6-10;;/h9,13H,4-7,10H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyIVJLRCFUCWPPMV-UHFFFAOYSA-M
XLogP-3.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 5-3.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride
CID 118293432
(2-hydroxy-3-oxooctyl)-trimethylazanium
CID 23183496
[(2R)-4-amino-2-hydroxybutyl]-trimethylazanium;chloride;hydrochloride
CID 155821322
(4-amino-2-hydroxybutyl)-trimethylazanium;chloride;hydrochloride
CID 3026354
3-aminopropyl-(2-hydroxy-3-oxotetradecyl)-dimethylazanium;perchloric acid
CID 159060669
(2-hydroxy-3-methoxy-3-oxopropyl)-trimethylazanium
CID 21121189
[2-hydroxy-3-(methylamino)-3-oxopropyl]-trimethylazanium chloride
CID 87227666
(2-hydroxy-3-oxopentyl)-trimethylazanium;1H-imidazole
CID 118395063
4-aminobutanoic acid;dihydrochloride
CID 87111723
(5-amino-2-oxo-1-phosphonopentyl)phosphonic acid
CID 57264590
(2-hydroxy-3-oxopropyl)-trimethylazanium chloride
CID 158373380
(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
CID 22601733

Frequently Asked Questions

What is the IUPAC name of (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride?
The IUPAC name of (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride (CID 21126986) is (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride is C[N+](C)(C)CC(O)C(=O)CCCN.Cl.[Cl-].
What is the InChIKey of (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride?
The InChIKey is IVJLRCFUCWPPMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21N2O2.2ClH/c1-11(2,3)7-9(13)8(12)5-4-6-10;;/h9,13H,4-7,10H2,1-3H3;2*1H/q+1;;/p-1.
What are the key properties of (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride?
(6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride has a molecular weight of 261.19 g/mol, XLogP of -3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 21126986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).