CID 87163491

C17H27NSiTi — CID 87163491

IUPAC—
SMILESCC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.[CH3-].[CH3-].[Si].[Ti+4]
InChIInChI=1S/C11H11.C4H10N.2CH3.Si.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-4(2,3)5;;;;/h3-7H,1-2H3;5H,1-3H3;2*1H3;;/q4*-1;;+4
InChIKeyXGMSYQKSKCQGOT-UHFFFAOYSA-N
MW321.36 g/mol
LogP5.53
Rot. Bonds

About CID 87163491

CID 87163491 (PubChem CID 87163491) has the molecular formula C17H27NSiTi and a molecular weight of 321.36 g/mol.

Molecular Properties

Compound NameCID 87163491
PubChem CID87163491
Molecular FormulaC17H27NSiTi
Molecular Weight321.36 g/mol
Exact Mass321.14
IUPAC Name—
SMILESCC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.[CH3-].[CH3-].[Si].[Ti+4]
InChIInChI=1S/C11H11.C4H10N.2CH3.Si.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-4(2,3)5;;;;/h3-7H,1-2H3;5H,1-3H3;2*1H3;;/q4*-1;;+4
InChIKeyXGMSYQKSKCQGOT-UHFFFAOYSA-N
XLogP5.53
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.36
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 87163491?
The IUPAC name of CID 87163491 (CID 87163491) is not available.
What is the SMILES notation for CID 87163491?
The canonical SMILES for CID 87163491 is CC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.[CH3-].[CH3-].[Si].[Ti+4].
What is the InChIKey of CID 87163491?
The InChIKey is XGMSYQKSKCQGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11.C4H10N.2CH3.Si.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-4(2,3)5;;;;/h3-7H,1-2H3;5H,1-3H3;2*1H3;;/q4*-1;;+4.
What are the key properties of CID 87163491?
CID 87163491 has a molecular weight of 321.36 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87163491 is sourced from PubChem (CID 87163491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).