carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide

C28H58Cl2I2N2Ti-2 — CID 162293331

IUPACcarbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide
SMILESC[N+]1(CCC2CCCC2)CCCCC1.C[N+]1(CCC2CCCC2)CCCCC1.Cl[Ti]Cl.[CH3-].[CH3-].[I-].[I-]
InChIInChI=1S/2C13H26N.2CH3.2ClH.2HI.Ti/c2*1-14(10-5-2-6-11-14)12-9-13-7-3-4-8-13;;;;;;;/h2*13H,2-12H2,1H3;2*1H3;4*1H;/q2*+1;2*-1;;;;;+2/p-4
InChIKeyHBCNTOVZBORRNQ-UHFFFAOYSA-J
MW795.37 g/mol
LogP2.68
Rot. Bonds6

About carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide

carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide (PubChem CID 162293331) has the molecular formula C28H58Cl2I2N2Ti-2 and a molecular weight of 795.37 g/mol. Its IUPAC name is carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide.

Molecular Properties

Compound Namecarbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide
PubChem CID162293331
Molecular FormulaC28H58Cl2I2N2Ti-2
Molecular Weight795.37 g/mol
Exact Mass794.16
IUPAC Namecarbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide
SMILESC[N+]1(CCC2CCCC2)CCCCC1.C[N+]1(CCC2CCCC2)CCCCC1.Cl[Ti]Cl.[CH3-].[CH3-].[I-].[I-]
InChIInChI=1S/2C13H26N.2CH3.2ClH.2HI.Ti/c2*1-14(10-5-2-6-11-14)12-9-13-7-3-4-8-13;;;;;;;/h2*13H,2-12H2,1H3;2*1H3;4*1H;/q2*+1;2*-1;;;;;+2/p-4
InChIKeyHBCNTOVZBORRNQ-UHFFFAOYSA-J
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Carbanide;bis(1-(2-cyclopentylethyl)piperidin-1-ium);dichlorotitanium;dichloride
CID 162302380
Carbanide;cyclopentane;1-(2-cyclopentylethyl)piperidine;dichlorotitanium;chloride
CID 162302406
CID 9803501
CID 9803501
CID 9845860
CID 9845860
CID 9847350
CID 9847350
CID 9910553
CID 9910553
CID 9931256
CID 9931256
CID 9956444
CID 9956444
CID 10054186
CID 10054186
Carbanide;bis(1-(2-cyclopentylethyl)piperidine);titanium(4+)
CID 23376549
1-(Cyclopentylmethyl)-1-[5-[1-(cyclopentylmethyl)piperidin-1-ium-1-yl]pentyl]piperidin-1-ium diiodide
CID 132353607
1-(Cyclopentylmethyl)-1-[5-[1-(cyclopentylmethyl)piperidin-1-ium-1-yl]pentyl]piperidin-1-ium
CID 132353608

Frequently Asked Questions

What is the IUPAC name of carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide?
The IUPAC name of carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide (CID 162293331) is carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide.
What is the SMILES notation for carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide?
The canonical SMILES for carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide is C[N+]1(CCC2CCCC2)CCCCC1.C[N+]1(CCC2CCCC2)CCCCC1.Cl[Ti]Cl.[CH3-].[CH3-].[I-].[I-].
What is the InChIKey of carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide?
The InChIKey is HBCNTOVZBORRNQ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C13H26N.2CH3.2ClH.2HI.Ti/c2*1-14(10-5-2-6-11-14)12-9-13-7-3-4-8-13;;;;;;;/h2*13H,2-12H2,1H3;2*1H3;4*1H;/q2*+1;2*-1;;;;;+2/p-4.
What are the key properties of carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide?
carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide has a molecular weight of 795.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(1-(2-cyclopentylethyl)-1-methylpiperidin-1-ium);dichlorotitanium;diiodide is sourced from PubChem (CID 162293331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).