tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride

C17H25Cl2NTi — CID 87500910

IUPACtert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
SMILESCC(C)(C)[NH-].Cl.Cl.[CH2-]c1ccccc1C1=C(C)C=CC1.[Ti+2]
InChIInChI=1S/C13H13.C4H10N.2ClH.Ti/c1-10-6-3-4-8-12(10)13-9-5-7-11(13)2;1-4(2,3)5;;;/h3-8H,1,9H2,2H3;5H,1-3H3;2*1H;/q2*-1;;;+2
InChIKeyGWKWGTQGUZVVBK-UHFFFAOYSA-N
MW362.17 g/mol
LogP6.28
Rot. Bonds1

About tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride

tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride (PubChem CID 87500910) has the molecular formula C17H25Cl2NTi and a molecular weight of 362.17 g/mol. Its IUPAC name is tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride.

Molecular Properties

Compound Nametert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
PubChem CID87500910
Molecular FormulaC17H25Cl2NTi
Molecular Weight362.17 g/mol
Exact Mass361.08
IUPAC Nametert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride
SMILESCC(C)(C)[NH-].Cl.Cl.[CH2-]c1ccccc1C1=C(C)C=CC1.[Ti+2]
InChIInChI=1S/C13H13.C4H10N.2ClH.Ti/c1-10-6-3-4-8-12(10)13-9-5-7-11(13)2;1-4(2,3)5;;;/h3-8H,1,9H2,2H3;5H,1-3H3;2*1H;/q2*-1;;;+2
InChIKeyGWKWGTQGUZVVBK-UHFFFAOYSA-N
XLogP6.28
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.17
LogP ≤ 56.28
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;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride?
The IUPAC name of tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride (CID 87500910) is tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride.
What is the SMILES notation for tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride?
The canonical SMILES for tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride is CC(C)(C)[NH-].Cl.Cl.[CH2-]c1ccccc1C1=C(C)C=CC1.[Ti+2].
What is the InChIKey of tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride?
The InChIKey is GWKWGTQGUZVVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13.C4H10N.2ClH.Ti/c1-10-6-3-4-8-12(10)13-9-5-7-11(13)2;1-4(2,3)5;;;/h3-8H,1,9H2,2H3;5H,1-3H3;2*1H;/q2*-1;;;+2.
What are the key properties of tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride?
tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride has a molecular weight of 362.17 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylazanide;1-methanidyl-2-(2-methylcyclopenta-1,3-dien-1-yl)benzene;titanium(2+);dihydrochloride is sourced from PubChem (CID 87500910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).