CID 173188454

C17H19Cl2NOSiTi — CID 173188454

IUPAC—
SMILESCC([NH-])=O.C[Si]C.[Cl-].[Cl-].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C2H5NO.C2H6Si.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2(3)4;1-3-2;;;/h1-9H;1H3,(H2,3,4);1-2H3;2*1H;/q-1;;;;;+4/p-3
InChIKeyIDIFLPUTWVDXMK-UHFFFAOYSA-K
MW400.20 g/mol
LogP-0.91
Rot. Bonds

About CID 173188454

CID 173188454 (PubChem CID 173188454) has the molecular formula C17H19Cl2NOSiTi and a molecular weight of 400.20 g/mol.

Molecular Properties

Compound NameCID 173188454
PubChem CID173188454
Molecular FormulaC17H19Cl2NOSiTi
Molecular Weight400.20 g/mol
Exact Mass399.01
IUPAC Name—
SMILESCC([NH-])=O.C[Si]C.[Cl-].[Cl-].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C2H5NO.C2H6Si.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2(3)4;1-3-2;;;/h1-9H;1H3,(H2,3,4);1-2H3;2*1H;/q-1;;;;;+4/p-3
InChIKeyIDIFLPUTWVDXMK-UHFFFAOYSA-K
XLogP-0.91
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.20
LogP ≤ 5-0.91
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 173188454?
The IUPAC name of CID 173188454 (CID 173188454) is not available.
What is the SMILES notation for CID 173188454?
The canonical SMILES for CID 173188454 is CC([NH-])=O.C[Si]C.[Cl-].[Cl-].[Ti+4].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of CID 173188454?
The InChIKey is IDIFLPUTWVDXMK-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H9.C2H5NO.C2H6Si.2ClH.Ti/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2(3)4;1-3-2;;;/h1-9H;1H3,(H2,3,4);1-2H3;2*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 173188454?
CID 173188454 has a molecular weight of 400.20 g/mol, XLogP of -0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173188454 is sourced from PubChem (CID 173188454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).