ethyliminotitanium(2+);propane;tetrakis(propan-2-ol)

C20H51NO4Ti — CID 153298065

IUPACethyliminotitanium(2+);propane;tetrakis(propan-2-ol)
SMILESCC(C)O.CC(C)O.CC(C)O.CC(C)O.CCN=[Ti+2].C[CH-]C.C[CH-]C
InChIInChI=1S/4C3H8O.2C3H7.C2H5N.Ti/c4*1-3(2)4;2*1-3-2;1-2-3;/h4*3-4H,1-2H3;2*3H,1-2H3;2H2,1H3;/q;;;;2*-1;;+2
InChIKeyOSZXVTOFXXXIGW-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.75
Rot. Bonds1

About ethyliminotitanium(2+);propane;tetrakis(propan-2-ol)

ethyliminotitanium(2+);propane;tetrakis(propan-2-ol) (PubChem CID 153298065) has the molecular formula C20H51NO4Ti and a molecular weight of 417.50 g/mol. Its IUPAC name is ethyliminotitanium(2+);propane;tetrakis(propan-2-ol).

Molecular Properties

Compound Nameethyliminotitanium(2+);propane;tetrakis(propan-2-ol)
PubChem CID153298065
Molecular FormulaC20H51NO4Ti
Molecular Weight417.50 g/mol
Exact Mass417.33
IUPAC Nameethyliminotitanium(2+);propane;tetrakis(propan-2-ol)
SMILESCC(C)O.CC(C)O.CC(C)O.CC(C)O.CCN=[Ti+2].C[CH-]C.C[CH-]C
InChIInChI=1S/4C3H8O.2C3H7.C2H5N.Ti/c4*1-3(2)4;2*1-3-2;1-2-3;/h4*3-4H,1-2H3;2*3H,1-2H3;2H2,1H3;/q;;;;2*-1;;+2
InChIKeyOSZXVTOFXXXIGW-UHFFFAOYSA-N
XLogP4.75
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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CID 131857540

Frequently Asked Questions

What is the IUPAC name of ethyliminotitanium(2+);propane;tetrakis(propan-2-ol)?
The IUPAC name of ethyliminotitanium(2+);propane;tetrakis(propan-2-ol) (CID 153298065) is ethyliminotitanium(2+);propane;tetrakis(propan-2-ol).
What is the SMILES notation for ethyliminotitanium(2+);propane;tetrakis(propan-2-ol)?
The canonical SMILES for ethyliminotitanium(2+);propane;tetrakis(propan-2-ol) is CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCN=[Ti+2].C[CH-]C.C[CH-]C.
What is the InChIKey of ethyliminotitanium(2+);propane;tetrakis(propan-2-ol)?
The InChIKey is OSZXVTOFXXXIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C3H8O.2C3H7.C2H5N.Ti/c4*1-3(2)4;2*1-3-2;1-2-3;/h4*3-4H,1-2H3;2*3H,1-2H3;2H2,1H3;/q;;;;2*-1;;+2.
What are the key properties of ethyliminotitanium(2+);propane;tetrakis(propan-2-ol)?
ethyliminotitanium(2+);propane;tetrakis(propan-2-ol) has a molecular weight of 417.50 g/mol, XLogP of 4.75, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyliminotitanium(2+);propane;tetrakis(propan-2-ol) is sourced from PubChem (CID 153298065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).