[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium

C13H18ClN2+ — CID 134869549

IUPAC[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium
SMILESCN(C)/C(Cl)=C1\C=CC=C1/C=C/C=[N+](C)C
InChIInChI=1S/C13H18ClN2/c1-15(2)10-6-8-11-7-5-9-12(11)13(14)16(3)4/h5-10H,1-4H3/q+1
InChIKeyOVEJADDHEYYGOX-UHFFFAOYSA-N
MW237.75 g/mol
LogP2.39
Rot. Bonds3

About [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium

[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium (PubChem CID 134869549) has the molecular formula C13H18ClN2+ and a molecular weight of 237.75 g/mol. Its IUPAC name is [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium.

Molecular Properties

Compound Name[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium
PubChem CID134869549
Molecular FormulaC13H18ClN2+
Molecular Weight237.75 g/mol
Exact Mass237.12
IUPAC Name[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium
SMILESCN(C)/C(Cl)=C1\C=CC=C1/C=C/C=[N+](C)C
InChIInChI=1S/C13H18ClN2/c1-15(2)10-6-8-11-7-5-9-12(11)13(14)16(3)4/h5-10H,1-4H3/q+1
InChIKeyOVEJADDHEYYGOX-UHFFFAOYSA-N
XLogP2.39
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride
CID 134869548
[(5Z)-5-(dimethylaminomethylidene)cyclopenta-1,3-dien-1-yl]methylidene-dimethylazanium chloride
CID 134892281
[5-(Dimethylaminomethylidene)cyclopenta-1,3-dien-1-yl]methylidene-dimethylazanium
CID 175687084
(2E,4Z)-3-ethenyl-N,N',4-trimethylhexa-2,4-diene-1,6-diimine
CID 141782863
(Z,3Z,5E)-5-chloro-N-[(1E)-1-[(Z)-ethylideneamino]-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine
CID 144800111
(Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine
CID 145143725
ethane;[(2E,5Z)-3-ethyl-4-methylidenehepta-2,5-dienylidene]-dimethylazanium
CID 145626735
(Z)-N-ethyl-N-methyl-2-[[(2E,4Z)-3-methylhexa-2,4-dienylidene]amino]ethenamine
CID 167154921
[(2E)-2-[3-[(E)-2-(dimethylamino)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-dimethylazanium
CID 169899859
ethyl-methyl-[(2E,4Z)-3-methylocta-2,4-dienylidene]azanium
CID 173529856
(2Z,4Z)-N,N'-dimethyl-3,4-bis[(Z)-prop-1-enyl]hexa-2,4-diene-1,6-diimine
CID 173631150
(6E)-2-chloro-3-methylazocine
CID 173896796

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium?
The IUPAC name of [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium (CID 134869549) is [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium.
What is the SMILES notation for [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium?
The canonical SMILES for [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium is CN(C)/C(Cl)=C1\C=CC=C1/C=C/C=[N+](C)C.
What is the InChIKey of [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium?
The InChIKey is OVEJADDHEYYGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN2/c1-15(2)10-6-8-11-7-5-9-12(11)13(14)16(3)4/h5-10H,1-4H3/q+1.
What are the key properties of [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium?
[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium has a molecular weight of 237.75 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium is sourced from PubChem (CID 134869549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).