dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid

C22H38N3O6+ — CID 159265071

IUPACdimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(N)=O.C=CC(=O)O.C=CC(N)=O.C=CC[N+](C)(C)CC=C
InChIInChI=1S/C8H16N.C4H7NO.C4H6O2.C3H5NO.C3H4O2/c1-5-7-9(3,4)8-6-2;2*1-3(2)4(5)6;2*1-2-3(4)5/h5-6H,1-2,7-8H2,3-4H3;1H2,2H3,(H2,5,6);1H2,2H3,(H,5,6);2H,1H2,(H2,4,5);2H,1H2,(H,4,5)/q+1;;;;
InChIKeyKWZNUMIXBINXGH-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.04
Rot. Bonds8

About dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid

dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid (PubChem CID 159265071) has the molecular formula C22H38N3O6+ and a molecular weight of 440.56 g/mol. Its IUPAC name is dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid.

Molecular Properties

Compound Namedimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid
PubChem CID159265071
Molecular FormulaC22H38N3O6+
Molecular Weight440.56 g/mol
Exact Mass440.28
IUPAC Namedimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(N)=O.C=CC(=O)O.C=CC(N)=O.C=CC[N+](C)(C)CC=C
InChIInChI=1S/C8H16N.C4H7NO.C4H6O2.C3H5NO.C3H4O2/c1-5-7-9(3,4)8-6-2;2*1-3(2)4(5)6;2*1-2-3(4)5/h5-6H,1-2,7-8H2,3-4H3;1H2,2H3,(H2,5,6);1H2,2H3,(H,5,6);2H,1H2,(H2,4,5);2H,1H2,(H,4,5)/q+1;;;;
InChIKeyKWZNUMIXBINXGH-UHFFFAOYSA-N
XLogP2.04
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-methylprop-2-enamide;prop-2-enamide;prop-2-enoic acid
CID 157463819
dimethyl-bis(prop-2-enyl)azanium;2-hydroxyethyl prop-2-enoate;prop-2-enamide;prop-2-enoic acid;chloride
CID 175054764
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133
2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
CID 87208594
prop-2-enamide;trimethyl(prop-2-enyl)azanium;chloride
CID 174934724
bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
butyl prop-2-enoate;dimethyl-bis(prop-2-enyl)azanium;prop-2-enamide;chloride
CID 174722588
2-methylprop-2-enoic acid;prop-2-enoic acid;silylsilane
CID 173358641
2-aminoprop-2-enamide;prop-2-enoic acid
CID 173105989
2-methylprop-2-enamide;2-methylprop-2-enoic acid;propan-2-one
CID 159159357
2-methylprop-2-enamide;prop-2-en-1-ol
CID 174804195

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid?
The IUPAC name of dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid (CID 159265071) is dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid.
What is the SMILES notation for dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid?
The canonical SMILES for dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(N)=O.C=CC(=O)O.C=CC(N)=O.C=CC[N+](C)(C)CC=C.
What is the InChIKey of dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid?
The InChIKey is KWZNUMIXBINXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N.C4H7NO.C4H6O2.C3H5NO.C3H4O2/c1-5-7-9(3,4)8-6-2;2*1-3(2)4(5)6;2*1-2-3(4)5/h5-6H,1-2,7-8H2,3-4H3;1H2,2H3,(H2,5,6);1H2,2H3,(H,5,6);2H,1H2,(H2,4,5);2H,1H2,(H,4,5)/q+1;;;;.
What are the key properties of dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid?
dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid has a molecular weight of 440.56 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid is sourced from PubChem (CID 159265071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).