diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride

C21H41Cl2N3O — CID 155288835

IUPACdiethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride
SMILESC=CC(N)=O.C=CC[N+](C)(C)CC=C.C=CC[N+](CC)(CC)CC=C.[Cl-].[Cl-]
InChIInChI=1S/C10H20N.C8H16N.C3H5NO.2ClH/c1-5-9-11(7-3,8-4)10-6-2;1-5-7-9(3,4)8-6-2;1-2-3(4)5;;/h5-6H,1-2,7-10H2,3-4H3;5-6H,1-2,7-8H2,3-4H3;2H,1H2,(H2,4,5);2*1H/q2*+1;;;/p-2
InChIKeyCJLFWNQNFHKAGO-UHFFFAOYSA-L
MW422.49 g/mol
LogP-2.68
Rot. Bonds11

About diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride

diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride (PubChem CID 155288835) has the molecular formula C21H41Cl2N3O and a molecular weight of 422.49 g/mol. Its IUPAC name is diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride.

Molecular Properties

Compound Namediethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride
PubChem CID155288835
Molecular FormulaC21H41Cl2N3O
Molecular Weight422.49 g/mol
Exact Mass421.26
IUPAC Namediethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride
SMILESC=CC(N)=O.C=CC[N+](C)(C)CC=C.C=CC[N+](CC)(CC)CC=C.[Cl-].[Cl-]
InChIInChI=1S/C10H20N.C8H16N.C3H5NO.2ClH/c1-5-9-11(7-3,8-4)10-6-2;1-5-7-9(3,4)8-6-2;1-2-3(4)5;;/h5-6H,1-2,7-10H2,3-4H3;5-6H,1-2,7-8H2,3-4H3;2H,1H2,(H2,4,5);2*1H/q2*+1;;;/p-2
InChIKeyCJLFWNQNFHKAGO-UHFFFAOYSA-L
XLogP-2.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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

N,N-Dimethyl-N-(prop-2-en-1-yl)prop-2-en-1-aminium prop-2-enimidate--hydrogen chloride (1/1/1)
CID 168563
2-Propenamide, polymer with N-methyl-N-2-propen-1-yl-2-propen-1-amine hydrochloride
CID 6455829
Acrylamide propyltrimethylammonium chloride
CID 21902661
Dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide
CID 23514292
(E)-4-(Diethylamino)but-2-enamide
CID 10797010
Ethyl-dimethyl-propylazanium;prop-2-enamide
CID 19752024
Diethyl(dimethyl)azanium;prop-2-enamide
CID 19752026
N-methyl-N-prop-2-enylacetamide;prop-2-enamide
CID 19908629
Prop-2-enamide;triethyl(propyl)azanium;chloride
CID 20095167
Dimethyl-bis(prop-2-enyl)azanium;bis(propan-2-one);prop-2-enamide;chloride
CID 21989126
Ethyl(trimethyl)azanium;prop-2-enamide;chloride
CID 22065554
4-(Diethylamino)but-2-enamide
CID 54303069

Frequently Asked Questions

What is the IUPAC name of diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride?
The IUPAC name of diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride (CID 155288835) is diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride.
What is the SMILES notation for diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride?
The canonical SMILES for diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride is C=CC(N)=O.C=CC[N+](C)(C)CC=C.C=CC[N+](CC)(CC)CC=C.[Cl-].[Cl-].
What is the InChIKey of diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride?
The InChIKey is CJLFWNQNFHKAGO-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H20N.C8H16N.C3H5NO.2ClH/c1-5-9-11(7-3,8-4)10-6-2;1-5-7-9(3,4)8-6-2;1-2-3(4)5;;/h5-6H,1-2,7-10H2,3-4H3;5-6H,1-2,7-8H2,3-4H3;2H,1H2,(H2,4,5);2*1H/q2*+1;;;/p-2.
What are the key properties of diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride?
diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride has a molecular weight of 422.49 g/mol, XLogP of -2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-bis(prop-2-enyl)azanium;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;dichloride is sourced from PubChem (CID 155288835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).