CID 158551010

C3H27B2Na2O4 — CID 158551010

IUPAC—
SMILESC.C.C.O.O.O=B[O-].[B].[H-].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
InChIInChI=1S/3CH4.BO2.B.2Na.2H2O.5H2.H/c;;;2-1-3;;;;;;;;;;;/h3*1H4;;;;;2*1H2;5*1H;/q;;;-1;;2*+1;;;;;;;;-1
InChIKeyZTAXHXWEQLLJLV-UHFFFAOYSA-N
MW194.85 g/mol
LogP-6.46
Rot. Bonds

About CID 158551010

CID 158551010 (PubChem CID 158551010) has the molecular formula C3H27B2Na2O4 and a molecular weight of 194.85 g/mol.

Molecular Properties

Compound NameCID 158551010
PubChem CID158551010
Molecular FormulaC3H27B2Na2O4
Molecular Weight194.85 g/mol
Exact Mass195.19
IUPAC Name—
SMILESC.C.C.O.O.O=B[O-].[B].[H-].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+]
InChIInChI=1S/3CH4.BO2.B.2Na.2H2O.5H2.H/c;;;2-1-3;;;;;;;;;;;/h3*1H4;;;;;2*1H2;5*1H;/q;;;-1;;2*+1;;;;;;;;-1
InChIKeyZTAXHXWEQLLJLV-UHFFFAOYSA-N
XLogP-6.46
TPSA103.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.85
LogP ≤ 5-6.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158551010?
The IUPAC name of CID 158551010 (CID 158551010) is not available.
What is the SMILES notation for CID 158551010?
The canonical SMILES for CID 158551010 is C.C.C.O.O.O=B[O-].[B].[H-].[H][H].[H][H].[H][H].[H][H].[H][H].[Na+].[Na+].
What is the InChIKey of CID 158551010?
The InChIKey is ZTAXHXWEQLLJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/3CH4.BO2.B.2Na.2H2O.5H2.H/c;;;2-1-3;;;;;;;;;;;/h3*1H4;;;;;2*1H2;5*1H;/q;;;-1;;2*+1;;;;;;;;-1.
What are the key properties of CID 158551010?
CID 158551010 has a molecular weight of 194.85 g/mol, XLogP of -6.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158551010 is sourced from PubChem (CID 158551010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).