cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride

C9H16Cl2NTi — CID 173241230

IUPACcyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride
SMILESCCNCC.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C5H5.C4H11N.2ClH.Ti/c1-2-4-5-3-1;1-3-5-4-2;;;/h1-3H,4H2;5H,3-4H2,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeySEMZYACNYUYYFW-UHFFFAOYSA-L
MW257.01 g/mol
LogP-4.07
Rot. Bonds2

About cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride

cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride (PubChem CID 173241230) has the molecular formula C9H16Cl2NTi and a molecular weight of 257.01 g/mol. Its IUPAC name is cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride
PubChem CID173241230
Molecular FormulaC9H16Cl2NTi
Molecular Weight257.01 g/mol
Exact Mass256.01
IUPAC Namecyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride
SMILESCCNCC.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C5H5.C4H11N.2ClH.Ti/c1-2-4-5-3-1;1-3-5-4-2;;;/h1-3H,4H2;5H,3-4H2,1-2H3;2*1H;/q-1;;;;+3/p-2
InChIKeySEMZYACNYUYYFW-UHFFFAOYSA-L
XLogP-4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.01
LogP ≤ 5-4.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride (CID 173241230) is cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride is CCNCC.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride?
The InChIKey is SEMZYACNYUYYFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H5.C4H11N.2ClH.Ti/c1-2-4-5-3-1;1-3-5-4-2;;;/h1-3H,4H2;5H,3-4H2,1-2H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride?
cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride has a molecular weight of 257.01 g/mol, XLogP of -4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride is sourced from PubChem (CID 173241230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).