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

C13H18Cl2N2 — CID 134869548

IUPAC[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride
SMILESCN(C)/C(Cl)=C1\C=CC=C1/C=C/C=[N+](C)C.[Cl-]
InChIInChI=1S/C13H18ClN2.ClH/c1-15(2)10-6-8-11-7-5-9-12(11)13(14)16(3)4;/h5-10H,1-4H3;1H/q+1;/p-1
InChIKeyHCQVKATVNIHZJV-UHFFFAOYSA-M
MW273.21 g/mol
LogP-0.60
Rot. Bonds3

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

[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride (PubChem CID 134869548) has the molecular formula C13H18Cl2N2 and a molecular weight of 273.21 g/mol. Its IUPAC name is [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride
PubChem CID134869548
Molecular FormulaC13H18Cl2N2
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride
SMILESCN(C)/C(Cl)=C1\C=CC=C1/C=C/C=[N+](C)C.[Cl-]
InChIInChI=1S/C13H18ClN2.ClH/c1-15(2)10-6-8-11-7-5-9-12(11)13(14)16(3)4;/h5-10H,1-4H3;1H/q+1;/p-1
InChIKeyHCQVKATVNIHZJV-UHFFFAOYSA-M
XLogP-0.60
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 5-0.60
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

[(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
N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine
CID 91495385
(Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine
CID 145143725
ethyl-methyl-[(2E,4Z)-3-methylocta-2,4-dienylidene]azanium
CID 173529856
[(5E)-5-(dimethylaminomethylidene)cyclopenta-1,3-dien-1-yl]methylidene-dimethylazanium
CID 12454509
[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium
CID 134869549
[(5Z)-5-(dimethylaminomethylidene)cyclopenta-1,3-dien-1-yl]methylidene-dimethylazanium
CID 134892282
1-[(3Z)-3-(6-chloro-4H-pyridin-3-ylidene)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
CID 168011105

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 chloride?
The IUPAC name of [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride (CID 134869548) is [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride.
What is the SMILES notation for [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride?
The canonical SMILES for [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride is CN(C)/C(Cl)=C1\C=CC=C1/C=C/C=[N+](C)C.[Cl-].
What is the InChIKey of [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride?
The InChIKey is HCQVKATVNIHZJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18ClN2.ClH/c1-15(2)10-6-8-11-7-5-9-12(11)13(14)16(3)4;/h5-10H,1-4H3;1H/q+1;/p-1.
What are the key properties of [(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride?
[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride has a molecular weight of 273.21 g/mol, XLogP of -0.60, 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 chloride is sourced from PubChem (CID 134869548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).