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

C17H38N4O2Ti — CID 135046778

IUPAC[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+)
SMILESC/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.C[N-]C.C[N-]C.C[N-]C.[Ti+4]
InChIInChI=1S/C11H20NO2.3C2H6N.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;3*1-3-2;/h6-10H,1-5H3;3*1-2H3;/q4*-1;+4/b7-6+;;;;
InChIKeyMITVOBWQRBTXLQ-MNPOOLNOSA-N
MW378.38 g/mol
LogP4.84
Rot. Bonds4

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

[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+) (PubChem CID 135046778) has the molecular formula C17H38N4O2Ti and a molecular weight of 378.38 g/mol. Its IUPAC name is [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+).

Molecular Properties

Compound Name[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+)
PubChem CID135046778
Molecular FormulaC17H38N4O2Ti
Molecular Weight378.38 g/mol
Exact Mass378.25
IUPAC Name[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+)
SMILESC/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.C[N-]C.C[N-]C.C[N-]C.[Ti+4]
InChIInChI=1S/C11H20NO2.3C2H6N.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;3*1-3-2;/h6-10H,1-5H3;3*1-2H3;/q4*-1;+4/b7-6+;;;;
InChIKeyMITVOBWQRBTXLQ-MNPOOLNOSA-N
XLogP4.84
TPSA71.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.84
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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Related Compounds

Diethyl-carbamic acid but-2-enyl ester
CID 6018985
prop-2-enyl N,N-di(propan-2-yl)carbamate
CID 11275447
[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate
CID 10888910
[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(diethylazanide);titanium(4+)
CID 12768305
lithium [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate
CID 12901922
3-methylbut-2-enyl N,N-di(propan-2-yl)carbamate
CID 12901923
[(2E,4E)-5-[di(propan-2-yl)carbamoyloxy]penta-2,4-dienyl] N,N-di(propan-2-yl)carbamate
CID 13436546
[(2Z,4E)-5-[di(propan-2-yl)carbamoyloxy]penta-2,4-dienyl] N,N-di(propan-2-yl)carbamate
CID 13436547
[(E)-1-[bis(2-methylpropyl)alumanyl]but-2-enyl] N,N-di(propan-2-yl)carbamate
CID 16695328
But-2-en-1-yl dipropan-2-ylcarbamate
CID 71420949
[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(propan-2-ol);titanium
CID 134833152
[(E)-2-methylbut-2-enyl] N,N-di(propan-2-yl)carbamate
CID 135046717

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+)?
The IUPAC name of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+) (CID 135046778) is [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+).
What is the SMILES notation for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+)?
The canonical SMILES for [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+) is C/C=C/[CH-]OC(=O)N(C(C)C)C(C)C.C[N-]C.C[N-]C.C[N-]C.[Ti+4].
What is the InChIKey of [(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+)?
The InChIKey is MITVOBWQRBTXLQ-MNPOOLNOSA-N. The full InChI is InChI=1S/C11H20NO2.3C2H6N.Ti/c1-6-7-8-14-11(13)12(9(2)3)10(4)5;3*1-3-2;/h6-10H,1-5H3;3*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(dimethylazanide);titanium(4+)?
[(E)-but-2-enyl] N,N-di(propan-2-yl)carbamate;tris(dimethylazanide);titanium(4+) has a molecular weight of 378.38 g/mol, XLogP of 4.84, 4 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(dimethylazanide);titanium(4+) is sourced from PubChem (CID 135046778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).