tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

C14H27Cl2NTi — CID 87084134

IUPACtert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESC=[Ti+2].CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.Cl.Cl
InChIInChI=1S/C9H13.C4H10N.CH2.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;/h6H,1-4H3;5H,1-3H3;1H2;2*1H;/q2*-1;;;;+2
InChIKeySCYAGDORKRLNCC-UHFFFAOYSA-N
MW328.15 g/mol
LogP5.37
Rot. Bonds

About tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (PubChem CID 87084134) has the molecular formula C14H27Cl2NTi and a molecular weight of 328.15 g/mol. Its IUPAC name is tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.

Molecular Properties

Compound Nametert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
PubChem CID87084134
Molecular FormulaC14H27Cl2NTi
Molecular Weight328.15 g/mol
Exact Mass327.10
IUPAC Nametert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESC=[Ti+2].CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.Cl.Cl
InChIInChI=1S/C9H13.C4H10N.CH2.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;/h6H,1-4H3;5H,1-3H3;1H2;2*1H;/q2*-1;;;;+2
InChIKeySCYAGDORKRLNCC-UHFFFAOYSA-N
XLogP5.37
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.15
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The IUPAC name of tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (CID 87084134) is tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.
What is the SMILES notation for tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The canonical SMILES for tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is C=[Ti+2].CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.Cl.Cl.
What is the InChIKey of tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The InChIKey is SCYAGDORKRLNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C4H10N.CH2.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;/h6H,1-4H3;5H,1-3H3;1H2;2*1H;/q2*-1;;;;+2.
What are the key properties of tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride has a molecular weight of 328.15 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanide;methylidenetitanium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is sourced from PubChem (CID 87084134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).