CID 19077197

C24H29NOSiTi — CID 19077197

IUPAC—
SMILESC=C(C)C(=C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C7H7NO.C6H10.2CH3.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;1-5(2)6(3)4;;;;/h1-7H;1-5H,(H2,8,9);1,3H2,2,4H3;2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeyJEBSWBQNMBQSHB-UHFFFAOYSA-M
MW423.46 g/mol
LogP7.09
Rot. Bonds2

About CID 19077197

CID 19077197 (PubChem CID 19077197) has the molecular formula C24H29NOSiTi and a molecular weight of 423.46 g/mol.

Molecular Properties

Compound NameCID 19077197
PubChem CID19077197
Molecular FormulaC24H29NOSiTi
Molecular Weight423.46 g/mol
Exact Mass423.15
IUPAC Name—
SMILESC=C(C)C(=C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C7H7NO.C6H10.2CH3.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;1-5(2)6(3)4;;;;/h1-7H;1-5H,(H2,8,9);1,3H2,2,4H3;2*1H3;;/q-1;;;2*-1;;+4/p-1
InChIKeyJEBSWBQNMBQSHB-UHFFFAOYSA-M
XLogP7.09
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 57.09
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 19077197?
The IUPAC name of CID 19077197 (CID 19077197) is not available.
What is the SMILES notation for CID 19077197?
The canonical SMILES for CID 19077197 is C=C(C)C(=C)C.[CH3-].[CH3-].[NH-]C(=O)c1ccccc1.[Si].[Ti+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 19077197?
The InChIKey is JEBSWBQNMBQSHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7.C7H7NO.C6H10.2CH3.Si.Ti/c1-2-5-9-7-3-6-8(9)4-1;8-7(9)6-4-2-1-3-5-6;1-5(2)6(3)4;;;;/h1-7H;1-5H,(H2,8,9);1,3H2,2,4H3;2*1H3;;/q-1;;;2*-1;;+4/p-1.
What are the key properties of CID 19077197?
CID 19077197 has a molecular weight of 423.46 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19077197 is sourced from PubChem (CID 19077197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).