buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+)

C18H35N3Ti — CID 19035396

IUPACbuta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+)
SMILESC=CC=C.CC1(C)[C-]=CC=CC1.C[N-]C.C[N-]C.C[N-]C.[Ti+4]
InChIInChI=1S/C8H11.C4H6.3C2H6N.Ti/c1-8(2)6-4-3-5-7-8;1-3-4-2;3*1-3-2;/h3-5H,6H2,1-2H3;3-4H,1-2H2;3*1-2H3;/q-1;;3*-1;+4
InChIKeyNPVQJNZYLTXWTM-UHFFFAOYSA-N
MW341.37 g/mol
LogP5.55
Rot. Bonds1

About buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+)

buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+) (PubChem CID 19035396) has the molecular formula C18H35N3Ti and a molecular weight of 341.37 g/mol. Its IUPAC name is buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+).

Molecular Properties

Compound Namebuta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+)
PubChem CID19035396
Molecular FormulaC18H35N3Ti
Molecular Weight341.37 g/mol
Exact Mass341.23
IUPAC Namebuta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+)
SMILESC=CC=C.CC1(C)[C-]=CC=CC1.C[N-]C.C[N-]C.C[N-]C.[Ti+4]
InChIInChI=1S/C8H11.C4H6.3C2H6N.Ti/c1-8(2)6-4-3-5-7-8;1-3-4-2;3*1-3-2;/h3-5H,6H2,1-2H3;3-4H,1-2H2;3*1-2H3;/q-1;;3*-1;+4
InChIKeyNPVQJNZYLTXWTM-UHFFFAOYSA-N
XLogP5.55
TPSA42.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.55
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 buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+)?
The IUPAC name of buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+) (CID 19035396) is buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+).
What is the SMILES notation for buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+)?
The canonical SMILES for buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+) is C=CC=C.CC1(C)[C-]=CC=CC1.C[N-]C.C[N-]C.C[N-]C.[Ti+4].
What is the InChIKey of buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+)?
The InChIKey is NPVQJNZYLTXWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11.C4H6.3C2H6N.Ti/c1-8(2)6-4-3-5-7-8;1-3-4-2;3*1-3-2;/h3-5H,6H2,1-2H3;3-4H,1-2H2;3*1-2H3;/q-1;;3*-1;+4.
What are the key properties of buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+)?
buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+) has a molecular weight of 341.37 g/mol, XLogP of 5.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;tris(dimethylazanide);5,5-dimethylcyclohexa-1,3-diene;titanium(4+) is sourced from PubChem (CID 19035396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).