carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride

C26H54Cl4N2Ti-2 — CID 162302380

IUPACcarbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride
SMILESC1CC[NH+](CCC2CCCC2)CC1.C1CC[NH+](CCC2CCCC2)CC1.Cl[Ti]Cl.[CH3-].[CH3-].[Cl-].[Cl-]
InChIInChI=1S/2C12H23N.2CH3.4ClH.Ti/c2*1-4-9-13(10-5-1)11-8-12-6-2-3-7-12;;;;;;;/h2*12H,1-11H2;2*1H3;4*1H;/q;;2*-1;;;;;+2/p-2
InChIKeyQHMAFWNQFHVUTL-UHFFFAOYSA-L
MW584.41 g/mol
LogP-0.44
Rot. Bonds6

About carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride

carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride (PubChem CID 162302380) has the molecular formula C26H54Cl4N2Ti-2 and a molecular weight of 584.41 g/mol. Its IUPAC name is carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride.

Molecular Properties

Compound Namecarbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride
PubChem CID162302380
Molecular FormulaC26H54Cl4N2Ti-2
Molecular Weight584.41 g/mol
Exact Mass582.25
IUPAC Namecarbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride
SMILESC1CC[NH+](CCC2CCCC2)CC1.C1CC[NH+](CCC2CCCC2)CC1.Cl[Ti]Cl.[CH3-].[CH3-].[Cl-].[Cl-]
InChIInChI=1S/2C12H23N.2CH3.4ClH.Ti/c2*1-4-9-13(10-5-1)11-8-12-6-2-3-7-12;;;;;;;/h2*12H,1-11H2;2*1H3;4*1H;/q;;2*-1;;;;;+2/p-2
InChIKeyQHMAFWNQFHVUTL-UHFFFAOYSA-L
XLogP-0.44
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
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 carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride?
The IUPAC name of carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride (CID 162302380) is carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride.
What is the SMILES notation for carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride?
The canonical SMILES for carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride is C1CC[NH+](CCC2CCCC2)CC1.C1CC[NH+](CCC2CCCC2)CC1.Cl[Ti]Cl.[CH3-].[CH3-].[Cl-].[Cl-].
What is the InChIKey of carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride?
The InChIKey is QHMAFWNQFHVUTL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H23N.2CH3.4ClH.Ti/c2*1-4-9-13(10-5-1)11-8-12-6-2-3-7-12;;;;;;;/h2*12H,1-11H2;2*1H3;4*1H;/q;;2*-1;;;;;+2/p-2.
What are the key properties of carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride?
carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride has a molecular weight of 584.41 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride is sourced from PubChem (CID 162302380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).