dimethyl-(3-oxidooxoniopropyl)-propoxyazanium

C8H19NO3 — CID 137149530

IUPACdimethyl-(3-oxidooxoniopropyl)-propoxyazanium
SMILESCCCO[N+](C)(C)CC[CH-][OH+][O-]
InChIInChI=1S/C8H19NO3/c1-4-7-11-9(2,3)6-5-8-12-10/h8,12H,4-7H2,1-3H3
InChIKeyYQMLHDLXCQSKFP-UHFFFAOYSA-N
MW177.24 g/mol
LogP0.33
Rot. Bonds7

About dimethyl-(3-oxidooxoniopropyl)-propoxyazanium

dimethyl-(3-oxidooxoniopropyl)-propoxyazanium (PubChem CID 137149530) has the molecular formula C8H19NO3 and a molecular weight of 177.24 g/mol. Its IUPAC name is dimethyl-(3-oxidooxoniopropyl)-propoxyazanium.

Molecular Properties

Compound Namedimethyl-(3-oxidooxoniopropyl)-propoxyazanium
PubChem CID137149530
Molecular FormulaC8H19NO3
Molecular Weight177.24 g/mol
Exact Mass177.14
IUPAC Namedimethyl-(3-oxidooxoniopropyl)-propoxyazanium
SMILESCCCO[N+](C)(C)CC[CH-][OH+][O-]
InChIInChI=1S/C8H19NO3/c1-4-7-11-9(2,3)6-5-8-12-10/h8,12H,4-7H2,1-3H3
InChIKeyYQMLHDLXCQSKFP-UHFFFAOYSA-N
XLogP0.33
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-propoxymethanamine oxide
CID 54365110
bis(2-hydroxyethyl)-methyl-(3-oxidooxoniopropyl)azanium
CID 137048780
dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685839
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685446
4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium
CID 175684839
4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide
CID 175685150
4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate
CID 140791298
tetrapropoxyazanium bromide
CID 87770542
2-carboxyethyl-dodecoxy-dimethylazanium
CID 53437677
N-ethoxy-N-methylpropan-1-amine oxide
CID 175077084
N,N,N',N'-tetrabutyldecane-1,10-diamine oxide
CID 102443929
N,N,N',N'-tetrabutylpentane-1,5-diamine oxide
CID 102443928

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-oxidooxoniopropyl)-propoxyazanium?
The IUPAC name of dimethyl-(3-oxidooxoniopropyl)-propoxyazanium (CID 137149530) is dimethyl-(3-oxidooxoniopropyl)-propoxyazanium.
What is the SMILES notation for dimethyl-(3-oxidooxoniopropyl)-propoxyazanium?
The canonical SMILES for dimethyl-(3-oxidooxoniopropyl)-propoxyazanium is CCCO[N+](C)(C)CC[CH-][OH+][O-].
What is the InChIKey of dimethyl-(3-oxidooxoniopropyl)-propoxyazanium?
The InChIKey is YQMLHDLXCQSKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3/c1-4-7-11-9(2,3)6-5-8-12-10/h8,12H,4-7H2,1-3H3.
What are the key properties of dimethyl-(3-oxidooxoniopropyl)-propoxyazanium?
dimethyl-(3-oxidooxoniopropyl)-propoxyazanium has a molecular weight of 177.24 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-oxidooxoniopropyl)-propoxyazanium is sourced from PubChem (CID 137149530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).