carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride

C13H29Cl2NTi-6 — CID 87101474

IUPACcarbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride
SMILESCl.Cl.[C-]1=CC=CC1.[CH2-]CN(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C5H5.C4H10N.4CH3.2ClH.Ti/c1-2-4-5-3-1;1-4-5(2)3;;;;;;;/h1-3H,4H2;1,4H2,2-3H3;4*1H3;2*1H;/q6*-1;;;
InChIKeyOEYVKDQKTRIJKC-UHFFFAOYSA-N
MW318.15 g/mol
LogP4.33
Rot. Bonds1

About carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride

carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride (PubChem CID 87101474) has the molecular formula C13H29Cl2NTi-6 and a molecular weight of 318.15 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride
PubChem CID87101474
Molecular FormulaC13H29Cl2NTi-6
Molecular Weight318.15 g/mol
Exact Mass317.12
IUPAC Namecarbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride
SMILESCl.Cl.[C-]1=CC=CC1.[CH2-]CN(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Ti]
InChIInChI=1S/C5H5.C4H10N.4CH3.2ClH.Ti/c1-2-4-5-3-1;1-4-5(2)3;;;;;;;/h1-3H,4H2;1,4H2,2-3H3;4*1H3;2*1H;/q6*-1;;;
InChIKeyOEYVKDQKTRIJKC-UHFFFAOYSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 54.33
H-Bond Donors ≤ 50
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 carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride?
The IUPAC name of carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride (CID 87101474) is carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride is Cl.Cl.[C-]1=CC=CC1.[CH2-]CN(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Ti].
What is the InChIKey of carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride?
The InChIKey is OEYVKDQKTRIJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5.C4H10N.4CH3.2ClH.Ti/c1-2-4-5-3-1;1-4-5(2)3;;;;;;;/h1-3H,4H2;1,4H2,2-3H3;4*1H3;2*1H;/q6*-1;;;.
What are the key properties of carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride?
carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride has a molecular weight of 318.15 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;N,N-dimethylethanamine;titanium;dihydrochloride is sourced from PubChem (CID 87101474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).