[(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium

C12H15ClN+ — CID 93012319

IUPAC[(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium
SMILESCc1ccc(/C(Cl)=C\C=[N+](C)C)cc1
InChIInChI=1S/C12H15ClN/c1-10-4-6-11(7-5-10)12(13)8-9-14(2)3/h4-9H,1-3H3/q+1/b12-8+
InChIKeySWIURPCROKSELY-XYOKQWHBSA-N
MW208.71 g/mol
LogP2.92
Rot. Bonds2

About [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium

[(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium (PubChem CID 93012319) has the molecular formula C12H15ClN+ and a molecular weight of 208.71 g/mol. Its IUPAC name is [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium
PubChem CID93012319
Molecular FormulaC12H15ClN+
Molecular Weight208.71 g/mol
Exact Mass208.09
IUPAC Name[(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium
SMILESCc1ccc(/C(Cl)=C\C=[N+](C)C)cc1
InChIInChI=1S/C12H15ClN/c1-10-4-6-11(7-5-10)12(13)8-9-14(2)3/h4-9H,1-3H3/q+1/b12-8+
InChIKeySWIURPCROKSELY-XYOKQWHBSA-N
XLogP2.92
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.71
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

[(E)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-dimethylazanium perchlorate
CID 135052899
(E)-3-chloro-3-(4-methylphenyl)prop-2-enal
CID 11412730
[(Z)-3-chloro-3-(4-chlorophenyl)prop-2-enylidene]-dimethylazanium;dichlorophosphinate
CID 6446895
[chloro-(4-methylphenyl)methylidene]-dimethylazanium
CID 16701530
1-[2-[2,2-bis(4-methylphenyl)ethenylsulfanyl]-1-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 175983739
1-[(1Z,4E)-1,5-dichloro-1,5-bis(4-methylphenyl)penta-1,4-dien-3-yl]-4-methylbenzene
CID 15526799
1-[(Z)-1-chloro-2-phenylethenyl]-4-methylbenzene
CID 15417412
(2E,4E)-5-chloro-2-cyano-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 92858270
4-[(Z)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]morpholin-4-ium
CID 6001935
2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane
CID 175257743
1-chloro-4-[1-chloro-3-(4-methylphenyl)but-1-enyl]benzene
CID 74928285
4-methylbenzoyl chloride
CID 13405

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium?
The IUPAC name of [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium (CID 93012319) is [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium?
The canonical SMILES for [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium is Cc1ccc(/C(Cl)=C\C=[N+](C)C)cc1.
What is the InChIKey of [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium?
The InChIKey is SWIURPCROKSELY-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H15ClN/c1-10-4-6-11(7-5-10)12(13)8-9-14(2)3/h4-9H,1-3H3/q+1/b12-8+.
What are the key properties of [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium?
[(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium has a molecular weight of 208.71 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloro-3-(4-methylphenyl)prop-2-enylidene]-dimethylazanium is sourced from PubChem (CID 93012319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).