CID 19077204

C22H25NOSiTi — CID 19077204

IUPAC—
SMILESC=CC=C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C7H7NO.C4H6.2CH3.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;1-3-4-2;;;;/h1-7H;1-5H,(H2,8,9);3-4H,1-2H2;2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeyTZWUKZSCXHWPTC-UHFFFAOYSA-M
MW395.40 g/mol
LogP6.31
Rot. Bonds2

About CID 19077204

CID 19077204 (PubChem CID 19077204) has the molecular formula C22H25NOSiTi and a molecular weight of 395.40 g/mol.

Molecular Properties

Compound NameCID 19077204
PubChem CID19077204
Molecular FormulaC22H25NOSiTi
Molecular Weight395.40 g/mol
Exact Mass395.12
IUPAC Name—
SMILESC=CC=C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C7H7NO.C4H6.2CH3.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;1-3-4-2;;;;/h1-7H;1-5H,(H2,8,9);3-4H,1-2H2;2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeyTZWUKZSCXHWPTC-UHFFFAOYSA-M
XLogP6.31
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.40
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 19077204?
The IUPAC name of CID 19077204 (CID 19077204) is not available.
What is the SMILES notation for CID 19077204?
The canonical SMILES for CID 19077204 is C=CC=C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 19077204?
The InChIKey is TZWUKZSCXHWPTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7.C7H7NO.C4H6.2CH3.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;1-3-4-2;;;;/h1-7H;1-5H,(H2,8,9);3-4H,1-2H2;2*1H3;;/q-1;;;2*-1;;+4/p-1.
What are the key properties of CID 19077204?
CID 19077204 has a molecular weight of 395.40 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19077204 is sourced from PubChem (CID 19077204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).