CID 173001398

C24H44Cl2NOSiTi — CID 173001398

IUPAC—
SMILESCC1=[C-]C(C)C(C)=C1C.C[SiH]C.[Cl-].[Cl-].[NH-]C(=O)C1CCCCCCCCCCC1.[Ti+4]
InChIInChI=1S/C13H25NO.C9H13.C2H7Si.2ClH.Ti/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h12H,1-11H2,(H2,14,15);6H,1-4H3;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyNEOCYBNBQWUCPS-UHFFFAOYSA-K
MW509.48 g/mol
LogP1.73
Rot. Bonds1

About CID 173001398

CID 173001398 (PubChem CID 173001398) has the molecular formula C24H44Cl2NOSiTi and a molecular weight of 509.48 g/mol.

Molecular Properties

Compound NameCID 173001398
PubChem CID173001398
Molecular FormulaC24H44Cl2NOSiTi
Molecular Weight509.48 g/mol
Exact Mass508.20
IUPAC Name—
SMILESCC1=[C-]C(C)C(C)=C1C.C[SiH]C.[Cl-].[Cl-].[NH-]C(=O)C1CCCCCCCCCCC1.[Ti+4]
InChIInChI=1S/C13H25NO.C9H13.C2H7Si.2ClH.Ti/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h12H,1-11H2,(H2,14,15);6H,1-4H3;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyNEOCYBNBQWUCPS-UHFFFAOYSA-K
XLogP1.73
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 51.73
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 173001398?
The IUPAC name of CID 173001398 (CID 173001398) is not available.
What is the SMILES notation for CID 173001398?
The canonical SMILES for CID 173001398 is CC1=[C-]C(C)C(C)=C1C.C[SiH]C.[Cl-].[Cl-].[NH-]C(=O)C1CCCCCCCCCCC1.[Ti+4].
What is the InChIKey of CID 173001398?
The InChIKey is NEOCYBNBQWUCPS-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H25NO.C9H13.C2H7Si.2ClH.Ti/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h12H,1-11H2,(H2,14,15);6H,1-4H3;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173001398?
CID 173001398 has a molecular weight of 509.48 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173001398 is sourced from PubChem (CID 173001398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).