dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride

C17H30ClN3O2 — CID 138399989

IUPACdimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride
SMILESC=CC[N+](C)(C)CC=C.C=CN1CCCC1=O.Cl.[H]/N=C(\[O-])C=C
InChIInChI=1S/C8H16N.C6H9NO.C3H5NO.ClH/c1-5-7-9(3,4)8-6-2;1-2-7-5-3-4-6(7)8;1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;2H,1,3-5H2;2H,1H2,(H2,4,5);1H/q+1;;;/p-1
InChIKeyXFLMDTRPWBXRQL-UHFFFAOYSA-M
MW343.90 g/mol
LogP2.12
Rot. Bonds6

About dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride

dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride (PubChem CID 138399989) has the molecular formula C17H30ClN3O2 and a molecular weight of 343.90 g/mol. Its IUPAC name is dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride.

Molecular Properties

Compound Namedimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride
PubChem CID138399989
Molecular FormulaC17H30ClN3O2
Molecular Weight343.90 g/mol
Exact Mass343.20
IUPAC Namedimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride
SMILESC=CC[N+](C)(C)CC=C.C=CN1CCCC1=O.Cl.[H]/N=C(\[O-])C=C
InChIInChI=1S/C8H16N.C6H9NO.C3H5NO.ClH/c1-5-7-9(3,4)8-6-2;1-2-7-5-3-4-6(7)8;1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;2H,1,3-5H2;2H,1H2,(H2,4,5);1H/q+1;;;/p-1
InChIKeyXFLMDTRPWBXRQL-UHFFFAOYSA-M
XLogP2.12
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride?
The IUPAC name of dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride (CID 138399989) is dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride.
What is the SMILES notation for dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride?
The canonical SMILES for dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride is C=CC[N+](C)(C)CC=C.C=CN1CCCC1=O.Cl.[H]/N=C(\[O-])C=C.
What is the InChIKey of dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride?
The InChIKey is XFLMDTRPWBXRQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16N.C6H9NO.C3H5NO.ClH/c1-5-7-9(3,4)8-6-2;1-2-7-5-3-4-6(7)8;1-2-3(4)5;/h5-6H,1-2,7-8H2,3-4H3;2H,1,3-5H2;2H,1H2,(H2,4,5);1H/q+1;;;/p-1.
What are the key properties of dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride?
dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(prop-2-enyl)azanium;1-ethenylpyrrolidin-2-one;prop-2-enimidate;hydrochloride is sourced from PubChem (CID 138399989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).