N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine

C11H18N3+ — CID 123300502

IUPACN-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine
SMILESC=NC1=CN(C)C=C[N+]1(C)CC=CC
InChIInChI=1S/C11H18N3/c1-5-6-8-14(4)9-7-13(3)10-11(14)12-2/h5-7,9-10H,2,8H2,1,3-4H3/q+1
InChIKeyAALOFQXEZLFOTP-UHFFFAOYSA-N
MW192.29 g/mol
LogP1.93
Rot. Bonds3

About N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine

N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine (PubChem CID 123300502) has the molecular formula C11H18N3+ and a molecular weight of 192.29 g/mol. Its IUPAC name is N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine.

Molecular Properties

Compound NameN-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine
PubChem CID123300502
Molecular FormulaC11H18N3+
Molecular Weight192.29 g/mol
Exact Mass192.15
IUPAC NameN-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine
SMILESC=NC1=CN(C)C=C[N+]1(C)CC=CC
InChIInChI=1S/C11H18N3/c1-5-6-8-14(4)9-7-13(3)10-11(14)12-2/h5-7,9-10H,2,8H2,1,3-4H3/q+1
InChIKeyAALOFQXEZLFOTP-UHFFFAOYSA-N
XLogP1.93
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Diethyl-2,4-dihydropyrimidine
CID 66729696
N-(1-propyl-2H-pyridin-6-yl)methanimine
CID 67094195
1,3-Diethyl-2-methyl-2,4-dihydropyrimidine
CID 67177121
1-Ethyl-2,3-dimethyl-2,4-dihydropyrimidine
CID 67182409
N,N,1,3-tetramethyl-2,4-dihydropyrimidin-2-amine
CID 68453715
N,N-diethyl-1,3-dimethyl-2,4-dihydropyrimidin-2-amine
CID 68456516
N-(1-ethyl-2H-pyridin-6-yl)methanimine
CID 68517921
1-but-2-enyl-3-ethyl-2H-imidazole
CID 68590115
1-but-2-enyl-3-prop-2-enyl-2H-imidazole
CID 69014369
N-(1-prop-2-enyl-2H-pyridin-6-yl)methanimine
CID 69239175
N,N,1,3-tetraethyl-2,4-dihydropyrimidin-2-amine
CID 69253806
ethane;(2E)-1-ethyl-2-ethylidenepyrimidine
CID 142838378

Frequently Asked Questions

What is the IUPAC name of N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine?
The IUPAC name of N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine (CID 123300502) is N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine.
What is the SMILES notation for N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine?
The canonical SMILES for N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine is C=NC1=CN(C)C=C[N+]1(C)CC=CC.
What is the InChIKey of N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine?
The InChIKey is AALOFQXEZLFOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3/c1-5-6-8-14(4)9-7-13(3)10-11(14)12-2/h5-7,9-10H,2,8H2,1,3-4H3/q+1.
What are the key properties of N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine?
N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine has a molecular weight of 192.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-but-2-enyl-1,4-dimethylpyrazin-1-ium-2-yl)methanimine is sourced from PubChem (CID 123300502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).