trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium

C12H24N3O2+ — CID 118000061

IUPACtrimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium
SMILESC=CC(=O)NC(C)(C)C(=O)NCC[N+](C)(C)C
InChIInChI=1S/C12H23N3O2/c1-7-10(16)14-12(2,3)11(17)13-8-9-15(4,5)6/h7H,1,8-9H2,2-6H3,(H-,13,14,16,17)/p+1
InChIKeyNNRHZNFDFFTINE-UHFFFAOYSA-O
MW242.34 g/mol
LogP-0.11
Rot. Bonds6

About trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium

trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium (PubChem CID 118000061) has the molecular formula C12H24N3O2+ and a molecular weight of 242.34 g/mol. Its IUPAC name is trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium
PubChem CID118000061
Molecular FormulaC12H24N3O2+
Molecular Weight242.34 g/mol
Exact Mass242.19
IUPAC Nametrimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium
SMILESC=CC(=O)NC(C)(C)C(=O)NCC[N+](C)(C)C
InChIInChI=1S/C12H23N3O2/c1-7-10(16)14-12(2,3)11(17)13-8-9-15(4,5)6/h7H,1,8-9H2,2-6H3,(H-,13,14,16,17)/p+1
InChIKeyNNRHZNFDFFTINE-UHFFFAOYSA-O
XLogP-0.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium?
The IUPAC name of trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium (CID 118000061) is trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium is C=CC(=O)NC(C)(C)C(=O)NCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium?
The InChIKey is NNRHZNFDFFTINE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23N3O2/c1-7-10(16)14-12(2,3)11(17)13-8-9-15(4,5)6/h7H,1,8-9H2,2-6H3,(H-,13,14,16,17)/p+1.
What are the key properties of trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium?
trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium has a molecular weight of 242.34 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]ethyl]azanium is sourced from PubChem (CID 118000061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).