cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+)

C17H33N3Ti — CID 19035457

IUPACcyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+)
SMILESC=C(C)C(=C)C.C[N-]C.C[N-]C.C[N-]C.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/C6H10.C5H5.3C2H6N.Ti/c1-5(2)6(3)4;1-2-4-5-3-1;3*1-3-2;/h1,3H2,2,4H3;1-3H,4H2;3*1-2H3;/q;4*-1;+4
InChIKeyJEOUEWWOXNQKDT-UHFFFAOYSA-N
MW327.34 g/mol
LogP5.30
Rot. Bonds1

About cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+)

cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+) (PubChem CID 19035457) has the molecular formula C17H33N3Ti and a molecular weight of 327.34 g/mol. Its IUPAC name is cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+)
PubChem CID19035457
Molecular FormulaC17H33N3Ti
Molecular Weight327.34 g/mol
Exact Mass327.22
IUPAC Namecyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+)
SMILESC=C(C)C(=C)C.C[N-]C.C[N-]C.C[N-]C.[C-]1=CC=CC1.[Ti+4]
InChIInChI=1S/C6H10.C5H5.3C2H6N.Ti/c1-5(2)6(3)4;1-2-4-5-3-1;3*1-3-2;/h1,3H2,2,4H3;1-3H,4H2;3*1-2H3;/q;4*-1;+4
InChIKeyJEOUEWWOXNQKDT-UHFFFAOYSA-N
XLogP5.30
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.34
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+)?
The IUPAC name of cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+) (CID 19035457) is cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+).
What is the SMILES notation for cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+)?
The canonical SMILES for cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+) is C=C(C)C(=C)C.C[N-]C.C[N-]C.C[N-]C.[C-]1=CC=CC1.[Ti+4].
What is the InChIKey of cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+)?
The InChIKey is JEOUEWWOXNQKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.C5H5.3C2H6N.Ti/c1-5(2)6(3)4;1-2-4-5-3-1;3*1-3-2;/h1,3H2,2,4H3;1-3H,4H2;3*1-2H3;/q;4*-1;+4.
What are the key properties of cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+)?
cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+) has a molecular weight of 327.34 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;tris(dimethylazanide);2,3-dimethylbuta-1,3-diene;titanium(4+) is sourced from PubChem (CID 19035457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).