CID 173213072

C17H27Cl2NOSiZr — CID 173213072

IUPAC—
SMILESCC(C)(C)[NH-].C[Si]CCCO.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C4H10N.C4H10OSi.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-4(2,3)5;1-6-4-2-3-5;;;/h1-7H;5H,1-3H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyFOLSDNCCAZCAAD-UHFFFAOYSA-L
MW451.63 g/mol
LogP6.31
Rot. Bonds3

About CID 173213072

CID 173213072 (PubChem CID 173213072) has the molecular formula C17H27Cl2NOSiZr and a molecular weight of 451.63 g/mol.

Molecular Properties

Compound NameCID 173213072
PubChem CID173213072
Molecular FormulaC17H27Cl2NOSiZr
Molecular Weight451.63 g/mol
Exact Mass449.03
IUPAC Name—
SMILESCC(C)(C)[NH-].C[Si]CCCO.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C4H10N.C4H10OSi.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-4(2,3)5;1-6-4-2-3-5;;;/h1-7H;5H,1-3H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;;+4/p-2
InChIKeyFOLSDNCCAZCAAD-UHFFFAOYSA-L
XLogP6.31
TPSA44.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.31
H-Bond Donors ≤ 51
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 173213072?
The IUPAC name of CID 173213072 (CID 173213072) is not available.
What is the SMILES notation for CID 173213072?
The canonical SMILES for CID 173213072 is CC(C)(C)[NH-].C[Si]CCCO.Cl[Zr+2]Cl.c1ccc2[cH-]ccc2c1.
What is the InChIKey of CID 173213072?
The InChIKey is FOLSDNCCAZCAAD-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7.C4H10N.C4H10OSi.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-4(2,3)5;1-6-4-2-3-5;;;/h1-7H;5H,1-3H3;5H,2-4H2,1H3;2*1H;/q2*-1;;;;+4/p-2.
What are the key properties of CID 173213072?
CID 173213072 has a molecular weight of 451.63 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173213072 is sourced from PubChem (CID 173213072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).