(3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide

C7H18N2O3 — CID 163952866

IUPAC(3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide
SMILESCCC[C@H](CC)[NH+]([O-])O[NH+](C)[O-]
InChIInChI=1S/C7H18N2O3/c1-4-6-7(5-2)9(11)12-8(3)10/h7-9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeySAVNSSMZNQMGCF-ZETCQYMHSA-N
MW178.23 g/mol
LogP-1.19
Rot. Bonds6

About (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide

(3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide (PubChem CID 163952866) has the molecular formula C7H18N2O3 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide.

Molecular Properties

Compound Name(3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide
PubChem CID163952866
Molecular FormulaC7H18N2O3
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name(3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide
SMILESCCC[C@H](CC)[NH+]([O-])O[NH+](C)[O-]
InChIInChI=1S/C7H18N2O3/c1-4-6-7(5-2)9(11)12-8(3)10/h7-9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeySAVNSSMZNQMGCF-ZETCQYMHSA-N
XLogP-1.19
TPSA64.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-butyl-1-N-methylpentane-1,3-diamine oxide
CID 146917542
(4S)-N-[[[(4R)-decan-4-yl]-oxidoazaniumyl]oxyamino]oxydecan-4-amine oxide
CID 163424136
dimethyl(pentan-3-yl)azanium chloride
CID 172706957
N-methylheptacosan-12-amine oxide
CID 122611820
methyl-(3-methylhexan-2-yl)-(3-methylpentan-2-yl)phosphane
CID 174320605
tributyl(methyl)phosphanium iodate
CID 158924304
(3R)-3,4-dimethylheptane
CID 59819300
icosan-3-yl(dimethyl)azanium chloride
CID 87849706
tetrakis(hexan-3-olate);zirconium(4+)
CID 161428772
tetrakis(nonan-5-olate);tin(4+)
CID 160574109
tetrakis(hexan-3-olate);titanium(4+)
CID 158546387
4,5-diethyloctane
CID 519254

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide?
The IUPAC name of (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide (CID 163952866) is (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide.
What is the SMILES notation for (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide?
The canonical SMILES for (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide is CCC[C@H](CC)[NH+]([O-])O[NH+](C)[O-].
What is the InChIKey of (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide?
The InChIKey is SAVNSSMZNQMGCF-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H18N2O3/c1-4-6-7(5-2)9(11)12-8(3)10/h7-9H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide?
(3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide has a molecular weight of 178.23 g/mol, XLogP of -1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide is sourced from PubChem (CID 163952866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).