tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride

C13H29Cl2NTi-6 — CID 175060057

IUPACtert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC(C)(C)[NH-].Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C5H5.C4H10N.4CH3.2ClH.Ti/c1-2-4-5-3-1;1-4(2,3)5;;;;;;;/h1-3H,4H2;5H,1-3H3;4*1H3;2*1H;/q6*-1;;;
InChIKeyCTRXEHIHQTVWSK-UHFFFAOYSA-N
MW318.16 g/mol
LogP5.79
Rot. Bonds

About tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride

tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 175060057) has the molecular formula C13H29Cl2NTi-6 and a molecular weight of 318.16 g/mol. Its IUPAC name is tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Nametert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID175060057
Molecular FormulaC13H29Cl2NTi-6
Molecular Weight318.16 g/mol
Exact Mass317.12
IUPAC Nametert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCC(C)(C)[NH-].Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C5H5.C4H10N.4CH3.2ClH.Ti/c1-2-4-5-3-1;1-4(2,3)5;;;;;;;/h1-3H,4H2;5H,1-3H3;4*1H3;2*1H;/q6*-1;;;
InChIKeyCTRXEHIHQTVWSK-UHFFFAOYSA-N
XLogP5.79
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.16
LogP ≤ 55.79
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;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride (CID 175060057) is tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride is CC(C)(C)[NH-].Cl.Cl.[C-]1=CC=CC1.[CH3-].[CH3-].[CH3-].[CH3-].[Ti].
What is the InChIKey of tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is CTRXEHIHQTVWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.C4H10N.4CH3.2ClH.Ti/c1-2-4-5-3-1;1-4(2,3)5;;;;;;;/h1-3H,4H2;5H,1-3H3;4*1H3;2*1H;/q6*-1;;;.
What are the key properties of tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride?
tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 318.16 g/mol, XLogP of 5.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanide;carbanide;cyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 175060057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).