3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium

C9H17N2+ — CID 123347833

IUPAC3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium
SMILESC=CN(C)C(C)=CC=[N+](C)C
InChIInChI=1S/C9H17N2/c1-6-11(5)9(2)7-8-10(3)4/h6-8H,1H2,2-5H3/q+1
InChIKeyDTCWJNRIGSKSLK-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.31
Rot. Bonds3

About 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium

3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium (PubChem CID 123347833) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium.

Molecular Properties

Compound Name3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium
PubChem CID123347833
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium
SMILESC=CN(C)C(C)=CC=[N+](C)C
InChIInChI=1S/C9H17N2/c1-6-11(5)9(2)7-8-10(3)4/h6-8H,1H2,2-5H3/q+1
InChIKeyDTCWJNRIGSKSLK-UHFFFAOYSA-N
XLogP1.31
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methanaminium, N-[(2E)-3-(dimethylamino)-2-propenylidene]-N-methyl-
CID 638326
(1E)-N,N-dimethyl-1-pyrrol-2-ylidenemethanamine
CID 13864872
N-[(2E,4E)-5-(dimethylamino)penta-2,4-dien-1-ylidene]-N-methylmethanaminium
CID 638325
Methanaminium, N-[3-(dimethylamino)-2-propenylidene]-N-methyl-
CID 3994380
[(2E,4E,6E)-7-(dimethylamino)hepta-2,4,6-trienylidene]-dimethylazanium
CID 13081060
7-(Dimethylamino)hepta-2,4,6-trienylidene-dimethylazanium
CID 23278995
[(Z)-2,3-bis(dimethylamino)prop-2-enylidene]-dimethylazanium chloride
CID 134893672
[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium iodide
CID 134897863
Methanaminium, N-[5-(dimethylamino)-2,4-pentadienylidene]-N-methyl-
CID 17267
[(Z)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium
CID 96570747
[(E)-3-(dimethylamino)prop-2-enylidene]-dimethylazanium chloride
CID 10888246
[(2E,4E,6E,8E)-9-(dimethylamino)nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 12908324

Frequently Asked Questions

What is the IUPAC name of 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium?
The IUPAC name of 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium (CID 123347833) is 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium.
What is the SMILES notation for 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium?
The canonical SMILES for 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium is C=CN(C)C(C)=CC=[N+](C)C.
What is the InChIKey of 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium?
The InChIKey is DTCWJNRIGSKSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2/c1-6-11(5)9(2)7-8-10(3)4/h6-8H,1H2,2-5H3/q+1.
What are the key properties of 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium?
3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium has a molecular weight of 153.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethenyl(methyl)amino]but-2-enylidene-dimethylazanium is sourced from PubChem (CID 123347833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).