3-(ethynoxyamino)propyl-trimethylazanium

C8H17N2O+ — CID 20670128

IUPAC3-(ethynoxyamino)propyl-trimethylazanium
SMILESC#CONCCC[N+](C)(C)C
InChIInChI=1S/C8H17N2O/c1-5-11-9-7-6-8-10(2,3)4/h1,9H,6-8H2,2-4H3/q+1
InChIKeyUSVGLPSJFLRISN-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.19
Rot. Bonds5

About 3-(ethynoxyamino)propyl-trimethylazanium

3-(ethynoxyamino)propyl-trimethylazanium (PubChem CID 20670128) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is 3-(ethynoxyamino)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(ethynoxyamino)propyl-trimethylazanium
PubChem CID20670128
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name3-(ethynoxyamino)propyl-trimethylazanium
SMILESC#CONCCC[N+](C)(C)C
InChIInChI=1S/C8H17N2O/c1-5-11-9-7-6-8-10(2,3)4/h1,9H,6-8H2,2-4H3/q+1
InChIKeyUSVGLPSJFLRISN-UHFFFAOYSA-N
XLogP0.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethynoxymethanamine
CID 20650862
but-3-ynyl(trimethyl)azanium iodide
CID 10610016
trimethyl-[20-(trimethylazaniumyl)icosyl]azanium
CID 10318705
trimethyl-[4-(trimethylazaniumyl)butyl]azanium dihydroxide
CID 12712148
trimethyl-[3-(propylamino)propyl]azanium chloride
CID 172796424
trimethyl-[3-(propan-2-ylamino)propyl]azanium chloride
CID 175113777
3-[4-(3-aminopropylamino)butylamino]propyl-trimethylazanium
CID 23598314
trimethyl-[3-[[2,4,4,6,6-pentakis[3-(trimethylazaniumyl)propylamino]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]amino]propyl]azanium
CID 101430161
2-(hexylamino)oxyethyl-trimethylazanium
CID 141013083
trimethyl-[5-(trimethylazaniumyl)pentyl]azanium diiodide
CID 21353
tetrakis(trimethyl-[10-(trimethylazaniumyl)decyl]azanium);octaiodide
CID 173060606
trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
CID 71335073

Frequently Asked Questions

What is the IUPAC name of 3-(ethynoxyamino)propyl-trimethylazanium?
The IUPAC name of 3-(ethynoxyamino)propyl-trimethylazanium (CID 20670128) is 3-(ethynoxyamino)propyl-trimethylazanium.
What is the SMILES notation for 3-(ethynoxyamino)propyl-trimethylazanium?
The canonical SMILES for 3-(ethynoxyamino)propyl-trimethylazanium is C#CONCCC[N+](C)(C)C.
What is the InChIKey of 3-(ethynoxyamino)propyl-trimethylazanium?
The InChIKey is USVGLPSJFLRISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O/c1-5-11-9-7-6-8-10(2,3)4/h1,9H,6-8H2,2-4H3/q+1.
What are the key properties of 3-(ethynoxyamino)propyl-trimethylazanium?
3-(ethynoxyamino)propyl-trimethylazanium has a molecular weight of 157.24 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethynoxyamino)propyl-trimethylazanium is sourced from PubChem (CID 20670128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).