CID 174408887

C12H20NO3Sn+ — CID 174408887

IUPAC—
SMILESCOc1ccc([N+](C)(C)C)c(OC)c1OC.[Sn]
InChIInChI=1S/C12H20NO3.Sn/c1-13(2,3)9-7-8-10(14-4)12(16-6)11(9)15-5;/h7-8H,1-6H3;/q+1;
InChIKeyFKYJLOLYGLHDEZ-UHFFFAOYSA-N
MW345.01 g/mol
LogP1.53
Rot. Bonds4

About CID 174408887

CID 174408887 (PubChem CID 174408887) has the molecular formula C12H20NO3Sn+ and a molecular weight of 345.01 g/mol.

Molecular Properties

Compound NameCID 174408887
PubChem CID174408887
Molecular FormulaC12H20NO3Sn+
Molecular Weight345.01 g/mol
Exact Mass346.05
IUPAC Name—
SMILESCOc1ccc([N+](C)(C)C)c(OC)c1OC.[Sn]
InChIInChI=1S/C12H20NO3.Sn/c1-13(2,3)9-7-8-10(14-4)12(16-6)11(9)15-5;/h7-8H,1-6H3;/q+1;
InChIKeyFKYJLOLYGLHDEZ-UHFFFAOYSA-N
XLogP1.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.01
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174408887?
The IUPAC name of CID 174408887 (CID 174408887) is not available.
What is the SMILES notation for CID 174408887?
The canonical SMILES for CID 174408887 is COc1ccc([N+](C)(C)C)c(OC)c1OC.[Sn].
What is the InChIKey of CID 174408887?
The InChIKey is FKYJLOLYGLHDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3.Sn/c1-13(2,3)9-7-8-10(14-4)12(16-6)11(9)15-5;/h7-8H,1-6H3;/q+1;.
What are the key properties of CID 174408887?
CID 174408887 has a molecular weight of 345.01 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174408887 is sourced from PubChem (CID 174408887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).