trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium

C9H18NO2+ — CID 87172033

IUPACtrimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium
SMILESC[N+](C)(C)CCCOCC=C=O
InChIInChI=1S/C9H18NO2/c1-10(2,3)6-4-8-12-9-5-7-11/h5H,4,6,8-9H2,1-3H3/q+1
InChIKeyXFRCQVGZRGPDNY-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.49
Rot. Bonds6

About trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium

trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium (PubChem CID 87172033) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium
PubChem CID87172033
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Nametrimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium
SMILESC[N+](C)(C)CCCOCC=C=O
InChIInChI=1S/C9H18NO2/c1-10(2,3)6-4-8-12-9-5-7-11/h5H,4,6,8-9H2,1-3H3/q+1
InChIKeyXFRCQVGZRGPDNY-UHFFFAOYSA-N
XLogP0.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

RD4Skp7bul
CID 17968394
3-(allyloxy)-N,N-dimethylpropan-1-amine
CID 22650008
Trimethyl(3-prop-2-enoxypropyl)azanium
CID 87064812
Trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium chloride
CID 87563624
5,5-Dimethyl-1,9-dioxa-5-azoniacyclotetradeca-11,12-diene-10,14-dione
CID 89379716
N-ethyl-N-methyl-3-prop-2-enoxypropan-1-amine
CID 139904425
N,N-diethyl-3-prop-2-enoxypropan-1-amine
CID 140286809
Methane;trimethyl(3-prop-2-enoyloxypropyl)azanium
CID 159005912
Trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium bromide
CID 174991969
Trimethyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium
CID 87563625
Diethyl-methyl-[2-(3-oxoprop-2-enoxy)ethyl]azanium
CID 88195280
Dimethyl-(prop-2-enoxymethyl)-(1-prop-2-enoxypropyl)azanium
CID 154630770

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium?
The IUPAC name of trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium (CID 87172033) is trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium.
What is the SMILES notation for trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium?
The canonical SMILES for trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium is C[N+](C)(C)CCCOCC=C=O.
What is the InChIKey of trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium?
The InChIKey is XFRCQVGZRGPDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO2/c1-10(2,3)6-4-8-12-9-5-7-11/h5H,4,6,8-9H2,1-3H3/q+1.
What are the key properties of trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium?
trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium has a molecular weight of 172.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(3-oxoprop-2-enoxy)propyl]azanium is sourced from PubChem (CID 87172033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).