CID 173308992

C22H29NO3SiTi-4 — CID 173308992

IUPAC—
SMILESCC[O-].CC[O-].[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+2].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C7H7NO.2C2H5O.2CH3.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;2*1-2-3;;;;/h1-7H;1-5H,(H2,8,9);2*2H2,1H3;2*1H3;;/q-1;;4*-1;;+2/p-1
InChIKeyDGMLQCLMOFHMCT-UHFFFAOYSA-M
MW431.43 g/mol
LogP3.69
Rot. Bonds1

About CID 173308992

CID 173308992 (PubChem CID 173308992) has the molecular formula C22H29NO3SiTi-4 and a molecular weight of 431.43 g/mol.

Molecular Properties

Compound NameCID 173308992
PubChem CID173308992
Molecular FormulaC22H29NO3SiTi-4
Molecular Weight431.43 g/mol
Exact Mass431.14
IUPAC Name—
SMILESCC[O-].CC[O-].[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+2].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C7H7NO.2C2H5O.2CH3.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;2*1-2-3;;;;/h1-7H;1-5H,(H2,8,9);2*2H2,1H3;2*1H3;;/q-1;;4*-1;;+2/p-1
InChIKeyDGMLQCLMOFHMCT-UHFFFAOYSA-M
XLogP3.69
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173308992?
The IUPAC name of CID 173308992 (CID 173308992) is not available.
What is the SMILES notation for CID 173308992?
The canonical SMILES for CID 173308992 is CC[O-].CC[O-].[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+2].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173308992?
The InChIKey is DGMLQCLMOFHMCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7.C7H7NO.2C2H5O.2CH3.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;2*1-2-3;;;;/h1-7H;1-5H,(H2,8,9);2*2H2,1H3;2*1H3;;/q-1;;4*-1;;+2/p-1.
What are the key properties of CID 173308992?
CID 173308992 has a molecular weight of 431.43 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173308992 is sourced from PubChem (CID 173308992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).