dimethyl-bis(prop-2-enyl)azanium;pentanoate

C13H25NO2 — CID 141142474

IUPACdimethyl-bis(prop-2-enyl)azanium;pentanoate
SMILESC=CC[N+](C)(C)CC=C.CCCCC(=O)[O-]
InChIInChI=1S/C8H16N.C5H10O2/c1-5-7-9(3,4)8-6-2;1-2-3-4-5(6)7/h5-6H,1-2,7-8H2,3-4H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyPYHBOBIOXXVCIM-UHFFFAOYSA-M
MW227.35 g/mol
LogP1.36
Rot. Bonds7

About dimethyl-bis(prop-2-enyl)azanium;pentanoate

dimethyl-bis(prop-2-enyl)azanium;pentanoate (PubChem CID 141142474) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is dimethyl-bis(prop-2-enyl)azanium;pentanoate.

Molecular Properties

Compound Namedimethyl-bis(prop-2-enyl)azanium;pentanoate
PubChem CID141142474
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namedimethyl-bis(prop-2-enyl)azanium;pentanoate
SMILESC=CC[N+](C)(C)CC=C.CCCCC(=O)[O-]
InChIInChI=1S/C8H16N.C5H10O2/c1-5-7-9(3,4)8-6-2;1-2-3-4-5(6)7/h5-6H,1-2,7-8H2,3-4H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyPYHBOBIOXXVCIM-UHFFFAOYSA-M
XLogP1.36
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;pentanoate?
The IUPAC name of dimethyl-bis(prop-2-enyl)azanium;pentanoate (CID 141142474) is dimethyl-bis(prop-2-enyl)azanium;pentanoate.
What is the SMILES notation for dimethyl-bis(prop-2-enyl)azanium;pentanoate?
The canonical SMILES for dimethyl-bis(prop-2-enyl)azanium;pentanoate is C=CC[N+](C)(C)CC=C.CCCCC(=O)[O-].
What is the InChIKey of dimethyl-bis(prop-2-enyl)azanium;pentanoate?
The InChIKey is PYHBOBIOXXVCIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.C5H10O2/c1-5-7-9(3,4)8-6-2;1-2-3-4-5(6)7/h5-6H,1-2,7-8H2,3-4H3;2-4H2,1H3,(H,6,7)/q+1;/p-1.
What are the key properties of dimethyl-bis(prop-2-enyl)azanium;pentanoate?
dimethyl-bis(prop-2-enyl)azanium;pentanoate has a molecular weight of 227.35 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(prop-2-enyl)azanium;pentanoate is sourced from PubChem (CID 141142474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).