trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium

C11H23N2O+ — CID 14787214

IUPACtrimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium
SMILESC=CC(=O)NC(C)(C)CC[N+](C)(C)C
InChIInChI=1S/C11H22N2O/c1-7-10(14)12-11(2,3)8-9-13(4,5)6/h7H,1,8-9H2,2-6H3/p+1
InChIKeyVUEZMURBIBNRIB-UHFFFAOYSA-O
MW199.32 g/mol
LogP1.16
Rot. Bonds5

About trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium

trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium (PubChem CID 14787214) has the molecular formula C11H23N2O+ and a molecular weight of 199.32 g/mol. Its IUPAC name is trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium
PubChem CID14787214
Molecular FormulaC11H23N2O+
Molecular Weight199.32 g/mol
Exact Mass199.18
IUPAC Nametrimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium
SMILESC=CC(=O)NC(C)(C)CC[N+](C)(C)C
InChIInChI=1S/C11H22N2O/c1-7-10(14)12-11(2,3)8-9-13(4,5)6/h7H,1,8-9H2,2-6H3/p+1
InChIKeyVUEZMURBIBNRIB-UHFFFAOYSA-O
XLogP1.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium?
The IUPAC name of trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium (CID 14787214) is trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium.
What is the SMILES notation for trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium?
The canonical SMILES for trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium is C=CC(=O)NC(C)(C)CC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium?
The InChIKey is VUEZMURBIBNRIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N2O/c1-7-10(14)12-11(2,3)8-9-13(4,5)6/h7H,1,8-9H2,2-6H3/p+1.
What are the key properties of trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium?
trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium has a molecular weight of 199.32 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]azanium is sourced from PubChem (CID 14787214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).