triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C13H27N2O+ — CID 10036658

IUPACtriethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](CC)(CC)CC
InChIInChI=1S/C13H26N2O/c1-6-15(7-2,8-3)11-9-10-14-13(16)12(4)5/h4,6-11H2,1-3,5H3/p+1
InChIKeyOKIVUXLSPQTESC-UHFFFAOYSA-O
MW227.37 g/mol
LogP1.95
Rot. Bonds8

About triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 10036658) has the molecular formula C13H27N2O+ and a molecular weight of 227.37 g/mol. Its IUPAC name is triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Nametriethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID10036658
Molecular FormulaC13H27N2O+
Molecular Weight227.37 g/mol
Exact Mass227.21
IUPAC Nametriethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](CC)(CC)CC
InChIInChI=1S/C13H26N2O/c1-6-15(7-2,8-3)11-9-10-14-13(16)12(4)5/h4,6-11H2,1-3,5H3/p+1
InChIKeyOKIVUXLSPQTESC-UHFFFAOYSA-O
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 10036658) is triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](CC)(CC)CC.
What is the InChIKey of triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is OKIVUXLSPQTESC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O/c1-6-15(7-2,8-3)11-9-10-14-13(16)12(4)5/h4,6-11H2,1-3,5H3/p+1.
What are the key properties of triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 227.37 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 10036658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).