tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride

C15H31Cl2NTi — CID 87966929

IUPACtert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride
SMILESCC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.Cl.Cl.[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C9H13.C4H10N.2CH3.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;;/h6H,1-4H3;5H,1-3H3;2*1H3;2*1H;/q4*-1;;;+4
InChIKeyQOKLOJQAJHCTKE-UHFFFAOYSA-N
MW344.19 g/mol
LogP6.30
Rot. Bonds

About tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride

tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride (PubChem CID 87966929) has the molecular formula C15H31Cl2NTi and a molecular weight of 344.19 g/mol. Its IUPAC name is tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride.

Molecular Properties

Compound Nametert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride
PubChem CID87966929
Molecular FormulaC15H31Cl2NTi
Molecular Weight344.19 g/mol
Exact Mass343.13
IUPAC Nametert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride
SMILESCC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.Cl.Cl.[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C9H13.C4H10N.2CH3.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;;/h6H,1-4H3;5H,1-3H3;2*1H3;2*1H;/q4*-1;;;+4
InChIKeyQOKLOJQAJHCTKE-UHFFFAOYSA-N
XLogP6.30
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.19
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride?
The IUPAC name of tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride (CID 87966929) is tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride.
What is the SMILES notation for tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride?
The canonical SMILES for tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride is CC(C)(C)[NH-].CC1=[C-]C(C)C(C)=C1C.Cl.Cl.[CH3-].[CH3-].[Ti+4].
What is the InChIKey of tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride?
The InChIKey is QOKLOJQAJHCTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C4H10N.2CH3.2ClH.Ti/c1-6-5-7(2)9(4)8(6)3;1-4(2,3)5;;;;;/h6H,1-4H3;5H,1-3H3;2*1H3;2*1H;/q4*-1;;;+4.
What are the key properties of tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride?
tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride has a molecular weight of 344.19 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanide;carbanide;1,2,3,5-tetramethylcyclopenta-1,3-diene;titanium(4+);dihydrochloride is sourced from PubChem (CID 87966929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).