N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate

C16H27Cl2NOTi — CID 22968723

IUPACN-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate
SMILESCc1c(/C=N\C(C)(C)C)cccc1C(C)(C)C.Cl[Ti]Cl.O
InChIInChI=1S/C16H25N.2ClH.H2O.Ti/c1-12-13(11-17-16(5,6)7)9-8-10-14(12)15(2,3)4;;;;/h8-11H,1-7H3;2*1H;1H2;/q;;;;+2/p-2/b17-11-;;;;
InChIKeyDZFATYNCCUAQEQ-LNDDYWTCSA-L
MW368.17 g/mol
LogP5.06
Rot. Bonds1

About N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate

N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate (PubChem CID 22968723) has the molecular formula C16H27Cl2NOTi and a molecular weight of 368.17 g/mol. Its IUPAC name is N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate.

Molecular Properties

Compound NameN-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate
PubChem CID22968723
Molecular FormulaC16H27Cl2NOTi
Molecular Weight368.17 g/mol
Exact Mass367.09
IUPAC NameN-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate
SMILESCc1c(/C=N\C(C)(C)C)cccc1C(C)(C)C.Cl[Ti]Cl.O
InChIInChI=1S/C16H25N.2ClH.H2O.Ti/c1-12-13(11-17-16(5,6)7)9-8-10-14(12)15(2,3)4;;;;/h8-11H,1-7H3;2*1H;1H2;/q;;;;+2/p-2/b17-11-;;;;
InChIKeyDZFATYNCCUAQEQ-LNDDYWTCSA-L
XLogP5.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.17
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate?
The IUPAC name of N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate (CID 22968723) is N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate.
What is the SMILES notation for N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate?
The canonical SMILES for N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate is Cc1c(/C=N\C(C)(C)C)cccc1C(C)(C)C.Cl[Ti]Cl.O.
What is the InChIKey of N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate?
The InChIKey is DZFATYNCCUAQEQ-LNDDYWTCSA-L. The full InChI is InChI=1S/C16H25N.2ClH.H2O.Ti/c1-12-13(11-17-16(5,6)7)9-8-10-14(12)15(2,3)4;;;;/h8-11H,1-7H3;2*1H;1H2;/q;;;;+2/p-2/b17-11-;;;;.
What are the key properties of N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate?
N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate has a molecular weight of 368.17 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(3-tert-butyl-2-methylphenyl)methanimine;dichlorotitanium;hydrate is sourced from PubChem (CID 22968723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).