dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid

C13H26NO2+ — CID 87375261

IUPACdimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid
SMILESC=CC[N+](C)(C)CC=C.CC(C)(C)C(=O)O
InChIInChI=1S/C8H16N.C5H10O2/c1-5-7-9(3,4)8-6-2;1-5(2,3)4(6)7/h5-6H,1-2,7-8H2,3-4H3;1-3H3,(H,6,7)/q+1;
InChIKeyCSNKDUSRXQPGNI-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.55
Rot. Bonds4

About dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid

dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid (PubChem CID 87375261) has the molecular formula C13H26NO2+ and a molecular weight of 228.36 g/mol. Its IUPAC name is dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid.

Molecular Properties

Compound Namedimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid
PubChem CID87375261
Molecular FormulaC13H26NO2+
Molecular Weight228.36 g/mol
Exact Mass228.20
IUPAC Namedimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid
SMILESC=CC[N+](C)(C)CC=C.CC(C)(C)C(=O)O
InChIInChI=1S/C8H16N.C5H10O2/c1-5-7-9(3,4)8-6-2;1-5(2,3)4(6)7/h5-6H,1-2,7-8H2,3-4H3;1-3H3,(H,6,7)/q+1;
InChIKeyCSNKDUSRXQPGNI-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid?
The IUPAC name of dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid (CID 87375261) is dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid.
What is the SMILES notation for dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid?
The canonical SMILES for dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid is C=CC[N+](C)(C)CC=C.CC(C)(C)C(=O)O.
What is the InChIKey of dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid?
The InChIKey is CSNKDUSRXQPGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N.C5H10O2/c1-5-7-9(3,4)8-6-2;1-5(2,3)4(6)7/h5-6H,1-2,7-8H2,3-4H3;1-3H3,(H,6,7)/q+1;.
What are the key properties of dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid?
dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid has a molecular weight of 228.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(prop-2-enyl)azanium;2,2-dimethylpropanoic acid is sourced from PubChem (CID 87375261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).