bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride

C24H44ClN3O3 — CID 173340839

IUPACbis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride
SMILESC=CC(=O)NC(C)(C)CC(=O)[O-].C=CC[N+](C)(C)CC=C.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H13NO3.2C8H16N.ClH/c1-4-6(10)9-8(2,3)5-7(11)12;2*1-5-7-9(3,4)8-6-2;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);2*5-6H,1-2,7-8H2,3-4H3;1H/q;2*+1;/p-2
InChIKeyMCCBGLWJJSTYGU-UHFFFAOYSA-L
MW458.09 g/mol
LogP-0.92
Rot. Bonds12

About bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride

bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride (PubChem CID 173340839) has the molecular formula C24H44ClN3O3 and a molecular weight of 458.09 g/mol. Its IUPAC name is bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride.

Molecular Properties

Compound Namebis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride
PubChem CID173340839
Molecular FormulaC24H44ClN3O3
Molecular Weight458.09 g/mol
Exact Mass457.31
IUPAC Namebis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride
SMILESC=CC(=O)NC(C)(C)CC(=O)[O-].C=CC[N+](C)(C)CC=C.C=CC[N+](C)(C)CC=C.[Cl-]
InChIInChI=1S/C8H13NO3.2C8H16N.ClH/c1-4-6(10)9-8(2,3)5-7(11)12;2*1-5-7-9(3,4)8-6-2;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);2*5-6H,1-2,7-8H2,3-4H3;1H/q;2*+1;/p-2
InChIKeyMCCBGLWJJSTYGU-UHFFFAOYSA-L
XLogP-0.92
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.09
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride with MolForge

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

Launch Full Analysis

Related Compounds

Dimethyl-bis(prop-2-enyl)azanium;3-methyl-3-(prop-2-enoylamino)butanoic acid;chloride
CID 88418729
Dimethylazanium;3-methyl-3-(prop-2-enoylamino)butanoic acid;chloride
CID 88418747
bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
CID 173340829
N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
CID 173340844

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride?
The IUPAC name of bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride (CID 173340839) is bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride.
What is the SMILES notation for bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride?
The canonical SMILES for bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride is C=CC(=O)NC(C)(C)CC(=O)[O-].C=CC[N+](C)(C)CC=C.C=CC[N+](C)(C)CC=C.[Cl-].
What is the InChIKey of bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride?
The InChIKey is MCCBGLWJJSTYGU-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H13NO3.2C8H16N.ClH/c1-4-6(10)9-8(2,3)5-7(11)12;2*1-5-7-9(3,4)8-6-2;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);2*5-6H,1-2,7-8H2,3-4H3;1H/q;2*+1;/p-2.
What are the key properties of bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride?
bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride has a molecular weight of 458.09 g/mol, XLogP of -0.92, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride is sourced from PubChem (CID 173340839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).