methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride

C17H28ClN3O2 — CID 23434977

IUPACmethyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride
SMILESC=CC(=O)NCNC(=O)C=C.C=CC[N+](C)(CC=C)CC=C.[Cl-]
InChIInChI=1S/C10H18N.C7H10N2O2.ClH/c1-5-8-11(4,9-6-2)10-7-3;1-3-6(10)8-5-9-7(11)4-2;/h5-7H,1-3,8-10H2,4H3;3-4H,1-2,5H2,(H,8,10)(H,9,11);1H/q+1;;/p-1
InChIKeyYCGFLDVPDQBMHH-UHFFFAOYSA-M
MW341.88 g/mol
LogP-1.46
Rot. Bonds10

About methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride

methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride (PubChem CID 23434977) has the molecular formula C17H28ClN3O2 and a molecular weight of 341.88 g/mol. Its IUPAC name is methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride.

Molecular Properties

Compound Namemethyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride
PubChem CID23434977
Molecular FormulaC17H28ClN3O2
Molecular Weight341.88 g/mol
Exact Mass341.19
IUPAC Namemethyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride
SMILESC=CC(=O)NCNC(=O)C=C.C=CC[N+](C)(CC=C)CC=C.[Cl-]
InChIInChI=1S/C10H18N.C7H10N2O2.ClH/c1-5-8-11(4,9-6-2)10-7-3;1-3-6(10)8-5-9-7(11)4-2;/h5-7H,1-3,8-10H2,4H3;3-4H,1-2,5H2,(H,8,10)(H,9,11);1H/q+1;;/p-1
InChIKeyYCGFLDVPDQBMHH-UHFFFAOYSA-M
XLogP-1.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 173161904
CID 173161904
formic acid;N-[(prop-2-enoylamino)methyl]prop-2-enamide
CID 88793107
methyl-tris(prop-2-enyl)azanium;chloride;hydrate
CID 139647541
methyl-tris(prop-2-enyl)azanium iodide
CID 14172654
ethane;N-prop-2-enylprop-2-enamide
CID 142535548
methane;trimethyl-[(prop-2-enoylamino)methyl]azanium;hydrochloride
CID 161490642
N-(formamidomethyl)prop-2-enamide
CID 19959511
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
CID 158028847
triethyl-[(prop-2-enoylamino)methyl]azanium chloride
CID 87449058
trimethyl-[2-(prop-2-enoylamino)ethylamino]azanium
CID 174542522
2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid
CID 87157240
dimethoxy-methyl-[(prop-2-enoylamino)methoxy]azanium chloride
CID 174453609

Frequently Asked Questions

What is the IUPAC name of methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride?
The IUPAC name of methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride (CID 23434977) is methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride.
What is the SMILES notation for methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride?
The canonical SMILES for methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride is C=CC(=O)NCNC(=O)C=C.C=CC[N+](C)(CC=C)CC=C.[Cl-].
What is the InChIKey of methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride?
The InChIKey is YCGFLDVPDQBMHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18N.C7H10N2O2.ClH/c1-5-8-11(4,9-6-2)10-7-3;1-3-6(10)8-5-9-7(11)4-2;/h5-7H,1-3,8-10H2,4H3;3-4H,1-2,5H2,(H,8,10)(H,9,11);1H/q+1;;/p-1.
What are the key properties of methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride?
methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride has a molecular weight of 341.88 g/mol, XLogP of -1.46, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tris(prop-2-enyl)azanium;N-[(prop-2-enoylamino)methyl]prop-2-enamide;chloride is sourced from PubChem (CID 23434977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).