ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride

C12H25ClN2O2 — CID 87126587

IUPACethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.C=CO.[Cl-]
InChIInChI=1S/C10H20N2O.C2H4O.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-2-3;/h1,6-8H2,2-5H3;2-3H,1H2;1H
InChIKeyWIJWCXDJPNJJMP-UHFFFAOYSA-N
MW264.80 g/mol
LogP-1.53
Rot. Bonds5

About ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride

ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride (PubChem CID 87126587) has the molecular formula C12H25ClN2O2 and a molecular weight of 264.80 g/mol. Its IUPAC name is ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride.

Molecular Properties

Compound Nameethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
PubChem CID87126587
Molecular FormulaC12H25ClN2O2
Molecular Weight264.80 g/mol
Exact Mass264.16
IUPAC Nameethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(C)C.C=CO.[Cl-]
InChIInChI=1S/C10H20N2O.C2H4O.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-2-3;/h1,6-8H2,2-5H3;2-3H,1H2;1H
InChIKeyWIJWCXDJPNJJMP-UHFFFAOYSA-N
XLogP-1.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 5-1.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
The IUPAC name of ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride (CID 87126587) is ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride.
What is the SMILES notation for ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
The canonical SMILES for ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride is C=C(C)C(=O)NCCC[N+](C)(C)C.C=CO.[Cl-].
What is the InChIKey of ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
The InChIKey is WIJWCXDJPNJJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.C2H4O.ClH/c1-9(2)10(13)11-7-6-8-12(3,4)5;1-2-3;/h1,6-8H2,2-5H3;2-3H,1H2;1H.
What are the key properties of ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride?
ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride has a molecular weight of 264.80 g/mol, XLogP of -1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride is sourced from PubChem (CID 87126587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).