N,N-dimethyldecan-1-amine oxide;dihydrate

C12H31NO3 — CID 22556484

IUPACN,N-dimethyldecan-1-amine oxide;dihydrate
SMILESCCCCCCCCCC[N+](C)(C)[O-].O.O
InChIInChI=1S/C12H27NO.2H2O/c1-4-5-6-7-8-9-10-11-12-13(2,3)14;;/h4-12H2,1-3H3;2*1H2
InChIKeyMLHVGGKBMSJJAI-UHFFFAOYSA-N
MW237.38 g/mol
LogP2.05
Rot. Bonds9

About N,N-dimethyldecan-1-amine oxide;dihydrate

N,N-dimethyldecan-1-amine oxide;dihydrate (PubChem CID 22556484) has the molecular formula C12H31NO3 and a molecular weight of 237.38 g/mol. Its IUPAC name is N,N-dimethyldecan-1-amine oxide;dihydrate.

Molecular Properties

Compound NameN,N-dimethyldecan-1-amine oxide;dihydrate
PubChem CID22556484
Molecular FormulaC12H31NO3
Molecular Weight237.38 g/mol
Exact Mass237.23
IUPAC NameN,N-dimethyldecan-1-amine oxide;dihydrate
SMILESCCCCCCCCCC[N+](C)(C)[O-].O.O
InChIInChI=1S/C12H27NO.2H2O/c1-4-5-6-7-8-9-10-11-12-13(2,3)14;;/h4-12H2,1-3H3;2*1H2
InChIKeyMLHVGGKBMSJJAI-UHFFFAOYSA-N
XLogP2.05
TPSA86.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.38
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

disodium;N,N-dimethyldodecan-1-amine oxide;carbonate
CID 160692899
hexadecyl(trimethyl)azanium;chloride;hydrate
CID 87398885
azane;decyl(trimethyl)azanium;hydrate
CID 174762384
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
dodecyl-dimethyl-undecylazanium
CID 21491028
trimethyl(tetradecyl)azanium
CID 14251
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
methanolate;tetraoctadecylazanium
CID 118496567
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyldecan-1-amine oxide;dihydrate?
The IUPAC name of N,N-dimethyldecan-1-amine oxide;dihydrate (CID 22556484) is N,N-dimethyldecan-1-amine oxide;dihydrate.
What is the SMILES notation for N,N-dimethyldecan-1-amine oxide;dihydrate?
The canonical SMILES for N,N-dimethyldecan-1-amine oxide;dihydrate is CCCCCCCCCC[N+](C)(C)[O-].O.O.
What is the InChIKey of N,N-dimethyldecan-1-amine oxide;dihydrate?
The InChIKey is MLHVGGKBMSJJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO.2H2O/c1-4-5-6-7-8-9-10-11-12-13(2,3)14;;/h4-12H2,1-3H3;2*1H2.
What are the key properties of N,N-dimethyldecan-1-amine oxide;dihydrate?
N,N-dimethyldecan-1-amine oxide;dihydrate has a molecular weight of 237.38 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyldecan-1-amine oxide;dihydrate is sourced from PubChem (CID 22556484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).