CID 173187597

C13H24Cl2NOSiZr — CID 173187597

IUPAC—
SMILESCCCCCC([NH-])=O.C[SiH]C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C6H13NO.C5H5.C2H7Si.2ClH.Zr/c1-2-3-4-5-6(7)8;1-2-4-5-3-1;1-3-2;;;/h2-5H2,1H3,(H2,7,8);1-3H,4H2;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyGZFAESAXJKSKIX-UHFFFAOYSA-K
MW400.56 g/mol
LogP-2.02
Rot. Bonds4

About CID 173187597

CID 173187597 (PubChem CID 173187597) has the molecular formula C13H24Cl2NOSiZr and a molecular weight of 400.56 g/mol.

Molecular Properties

Compound NameCID 173187597
PubChem CID173187597
Molecular FormulaC13H24Cl2NOSiZr
Molecular Weight400.56 g/mol
Exact Mass398.01
IUPAC Name—
SMILESCCCCCC([NH-])=O.C[SiH]C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C6H13NO.C5H5.C2H7Si.2ClH.Zr/c1-2-3-4-5-6(7)8;1-2-4-5-3-1;1-3-2;;;/h2-5H2,1H3,(H2,7,8);1-3H,4H2;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyGZFAESAXJKSKIX-UHFFFAOYSA-K
XLogP-2.02
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 5-2.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 173187597?
The IUPAC name of CID 173187597 (CID 173187597) is not available.
What is the SMILES notation for CID 173187597?
The canonical SMILES for CID 173187597 is CCCCCC([NH-])=O.C[SiH]C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173187597?
The InChIKey is GZFAESAXJKSKIX-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H13NO.C5H5.C2H7Si.2ClH.Zr/c1-2-3-4-5-6(7)8;1-2-4-5-3-1;1-3-2;;;/h2-5H2,1H3,(H2,7,8);1-3H,4H2;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173187597?
CID 173187597 has a molecular weight of 400.56 g/mol, XLogP of -2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187597 is sourced from PubChem (CID 173187597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).