CID 87064969

C23H37NSiTi — CID 87064969

IUPAC—
SMILESC=C(C)C(=C)C.CC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.[CH3-].[CH3-].[Si].[Ti+4]
InChIInChI=1S/C11H11.C6H10.C4H10N.2CH3.Si.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-5(2)6(3)4;1-4(2,3)5;;;;/h3-7H,1-2H3;1,3H2,2,4H3;5H,1-3H3;2*1H3;;/q-1;;3*-1;;+4
InChIKeyUAGRIEXDFDQAPH-UHFFFAOYSA-N
MW403.51 g/mol
LogP7.67
Rot. Bonds1

About CID 87064969

CID 87064969 (PubChem CID 87064969) has the molecular formula C23H37NSiTi and a molecular weight of 403.51 g/mol.

Molecular Properties

Compound NameCID 87064969
PubChem CID87064969
Molecular FormulaC23H37NSiTi
Molecular Weight403.51 g/mol
Exact Mass403.22
IUPAC Name—
SMILESC=C(C)C(=C)C.CC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.[CH3-].[CH3-].[Si].[Ti+4]
InChIInChI=1S/C11H11.C6H10.C4H10N.2CH3.Si.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-5(2)6(3)4;1-4(2,3)5;;;;/h3-7H,1-2H3;1,3H2,2,4H3;5H,1-3H3;2*1H3;;/q-1;;3*-1;;+4
InChIKeyUAGRIEXDFDQAPH-UHFFFAOYSA-N
XLogP7.67
TPSA23.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 57.67
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87064969?
The IUPAC name of CID 87064969 (CID 87064969) is not available.
What is the SMILES notation for CID 87064969?
The canonical SMILES for CID 87064969 is C=C(C)C(=C)C.CC(C)(C)[NH-].Cc1[cH-]c2ccccc2c1C.[CH3-].[CH3-].[Si].[Ti+4].
What is the InChIKey of CID 87064969?
The InChIKey is UAGRIEXDFDQAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11.C6H10.C4H10N.2CH3.Si.Ti/c1-8-7-10-5-3-4-6-11(10)9(8)2;1-5(2)6(3)4;1-4(2,3)5;;;;/h3-7H,1-2H3;1,3H2,2,4H3;5H,1-3H3;2*1H3;;/q-1;;3*-1;;+4.
What are the key properties of CID 87064969?
CID 87064969 has a molecular weight of 403.51 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87064969 is sourced from PubChem (CID 87064969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).