trimethyl-[1-(prop-2-enoylamino)propyl]azanium

C9H19N2O+ — CID 11160060

IUPACtrimethyl-[1-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NC(CC)[N+](C)(C)C
InChIInChI=1S/C9H18N2O/c1-6-8(11(3,4)5)10-9(12)7-2/h7-8H,2,6H2,1,3-5H3/p+1
InChIKeyRGRNIFLLYKVYDY-UHFFFAOYSA-O
MW171.26 g/mol
LogP0.73
Rot. Bonds4

About trimethyl-[1-(prop-2-enoylamino)propyl]azanium

trimethyl-[1-(prop-2-enoylamino)propyl]azanium (PubChem CID 11160060) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is trimethyl-[1-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-(prop-2-enoylamino)propyl]azanium
PubChem CID11160060
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Nametrimethyl-[1-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NC(CC)[N+](C)(C)C
InChIInChI=1S/C9H18N2O/c1-6-8(11(3,4)5)10-9(12)7-2/h7-8H,2,6H2,1,3-5H3/p+1
InChIKeyRGRNIFLLYKVYDY-UHFFFAOYSA-O
XLogP0.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[1-(prop-2-enoylamino)propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of trimethyl-[1-(prop-2-enoylamino)propyl]azanium (CID 11160060) is trimethyl-[1-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for trimethyl-[1-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for trimethyl-[1-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NC(CC)[N+](C)(C)C.
What is the InChIKey of trimethyl-[1-(prop-2-enoylamino)propyl]azanium?
The InChIKey is RGRNIFLLYKVYDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O/c1-6-8(11(3,4)5)10-9(12)7-2/h7-8H,2,6H2,1,3-5H3/p+1.
What are the key properties of trimethyl-[1-(prop-2-enoylamino)propyl]azanium?
trimethyl-[1-(prop-2-enoylamino)propyl]azanium has a molecular weight of 171.26 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 11160060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).