methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide

C19H40NO3Ti- — CID 141254052

IUPACmethanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide
SMILESCC(C)(C)c1[c-]c(C(C)(C)C)c(C(C)(C)C)[nH]1.CO.CO.CO.[Ti]
InChIInChI=1S/C16H28N.3CH4O.Ti/c1-14(2,3)11-10-12(15(4,5)6)17-13(11)16(7,8)9;3*1-2;/h17H,1-9H3;3*2H,1H3;/q-1;;;;
InChIKeyQUOJEHSGCCQKSU-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.53
Rot. Bonds

About methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide

methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide (PubChem CID 141254052) has the molecular formula C19H40NO3Ti- and a molecular weight of 378.40 g/mol. Its IUPAC name is methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide.

Molecular Properties

Compound Namemethanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide
PubChem CID141254052
Molecular FormulaC19H40NO3Ti-
Molecular Weight378.40 g/mol
Exact Mass378.25
IUPAC Namemethanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide
SMILESCC(C)(C)c1[c-]c(C(C)(C)C)c(C(C)(C)C)[nH]1.CO.CO.CO.[Ti]
InChIInChI=1S/C16H28N.3CH4O.Ti/c1-14(2,3)11-10-12(15(4,5)6)17-13(11)16(7,8)9;3*1-2;/h17H,1-9H3;3*2H,1H3;/q-1;;;;
InChIKeyQUOJEHSGCCQKSU-UHFFFAOYSA-N
XLogP3.53
TPSA76.48 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide?
The IUPAC name of methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide (CID 141254052) is methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide.
What is the SMILES notation for methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide?
The canonical SMILES for methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide is CC(C)(C)c1[c-]c(C(C)(C)C)c(C(C)(C)C)[nH]1.CO.CO.CO.[Ti].
What is the InChIKey of methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide?
The InChIKey is QUOJEHSGCCQKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N.3CH4O.Ti/c1-14(2,3)11-10-12(15(4,5)6)17-13(11)16(7,8)9;3*1-2;/h17H,1-9H3;3*2H,1H3;/q-1;;;;.
What are the key properties of methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide?
methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide has a molecular weight of 378.40 g/mol, XLogP of 3.53, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;titanium;2,4,5-tritert-butyl-1,3-dihydropyrrol-3-ide is sourced from PubChem (CID 141254052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).