[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)

C23H50N4O2Ti — CID 12768305

IUPAC[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)
SMILESC/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.CC[N-]CC.CC[N-]CC.CC[N-]CC.[Ti+4]
InChIInChI=1S/C11H20NO2.3C4H10N.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;3*1-3-5-4-2;/h6-10H,1-5H3;3*3-4H2,1-2H3;/q4*-1;+4/b7-6+;;;;
InChIKeyCXKWWYKMIJGXLY-MNPOOLNOSA-N
MW462.55 g/mol
LogP7.18
Rot. Bonds10

About [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)

[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+) (PubChem CID 12768305) has the molecular formula C23H50N4O2Ti and a molecular weight of 462.55 g/mol. Its IUPAC name is [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+).

Molecular Properties

Compound Name[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)
PubChem CID12768305
Molecular FormulaC23H50N4O2Ti
Molecular Weight462.55 g/mol
Exact Mass462.34
IUPAC Name[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)
SMILESC/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.CC[N-]CC.CC[N-]CC.CC[N-]CC.[Ti+4]
InChIInChI=1S/C11H20NO2.3C4H10N.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;3*1-3-5-4-2;/h6-10H,1-5H3;3*3-4H2,1-2H3;/q4*-1;+4/b7-6+;;;;
InChIKeyCXKWWYKMIJGXLY-MNPOOLNOSA-N
XLogP7.18
TPSA71.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)?
The IUPAC name of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+) (CID 12768305) is [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+).
What is the SMILES notation for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)?
The canonical SMILES for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+) is C/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.CC[N-]CC.CC[N-]CC.CC[N-]CC.[Ti+4].
What is the InChIKey of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)?
The InChIKey is CXKWWYKMIJGXLY-MNPOOLNOSA-N. The full InChI is InChI=1S/C11H20NO2.3C4H10N.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;3*1-3-5-4-2;/h6-10H,1-5H3;3*3-4H2,1-2H3;/q4*-1;+4/b7-6+;;;;.
What are the key properties of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)?
[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+) has a molecular weight of 462.55 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+) is sourced from PubChem (CID 12768305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).