cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride

C14H19Cl2NZr — CID 159810110

IUPACcyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride
SMILESCN(C)CC[c-]1cccc1.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C9H14N.C5H5.2ClH.Zr/c1-10(2)8-7-9-5-3-4-6-9;1-2-4-5-3-1;;;/h3-6H,7-8H2,1-2H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyKFAACVXBJKJARV-UHFFFAOYSA-L
MW363.44 g/mol
LogP-3.08
Rot. Bonds3

About cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride

cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride (PubChem CID 159810110) has the molecular formula C14H19Cl2NZr and a molecular weight of 363.44 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride
PubChem CID159810110
Molecular FormulaC14H19Cl2NZr
Molecular Weight363.44 g/mol
Exact Mass360.99
IUPAC Namecyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride
SMILESCN(C)CC[c-]1cccc1.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C9H14N.C5H5.2ClH.Zr/c1-10(2)8-7-9-5-3-4-6-9;1-2-4-5-3-1;;;/h3-6H,7-8H2,1-2H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyKFAACVXBJKJARV-UHFFFAOYSA-L
XLogP-3.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 5-3.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride with MolForge

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Related Compounds

(Ferrocen-1-yl)methyltrimethylammonium iodide
CID 114593
Benzeneethanamine, N,N-dimethyl-, hydrochloride (1:1)
CID 25124
N,N-Dimethylaminomethylferrocene
CID 102082
Trimethyl(3-phenylpropyl)azanium chloride
CID 44350341
N,N-Dimethyl-3-phenylpropan-1-amine--hydrogen chloride (1/1)
CID 49796649
Ferrocene, (1S)-1-(dimethylamino)ethyl-
CID 71310062
Ferrocene, (1R)-1-(dimethylamino)ethyl-
CID 71311257
1,1'-Bis(3-(trimethylammonio)propyl)ferrocene Dichloride
CID 146680180
(Ferrocenylmethyl)trimethylammonium Chloride
CID 146680213
Sampl5, OA-G5
CID 14108
(2-Methyl-1-ferrocenylmethyl)trimethylammonium iodide
CID 74219101
cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-yl-N,N-dimethylmethanamine;iron(2+)
CID 15764045

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride (CID 159810110) is cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride is CN(C)CC[c-]1cccc1.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride?
The InChIKey is KFAACVXBJKJARV-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14N.C5H5.2ClH.Zr/c1-10(2)8-7-9-5-3-4-6-9;1-2-4-5-3-1;;;/h3-6H,7-8H2,1-2H3;1-5H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride?
cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride has a molecular weight of 363.44 g/mol, XLogP of -3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-cyclopenta-2,4-dien-1-yl-N,N-dimethylethanamine;zirconium(4+);dichloride is sourced from PubChem (CID 159810110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).