CID 172751270

C6H14N2NaO2 — CID 172751270

IUPAC—
SMILESCC(O)[N+]1(C)C=NCC1.[Na].[OH-]
InChIInChI=1S/C6H13N2O.Na.H2O/c1-6(9)8(2)4-3-7-5-8;;/h5-6,9H,3-4H2,1-2H3;;1H2/q+1;;/p-1
InChIKeyKKESHFCWWPADHX-UHFFFAOYSA-M
MW169.18 g/mol
LogP-0.74
Rot. Bonds1

About CID 172751270

CID 172751270 (PubChem CID 172751270) has the molecular formula C6H14N2NaO2 and a molecular weight of 169.18 g/mol.

Molecular Properties

Compound NameCID 172751270
PubChem CID172751270
Molecular FormulaC6H14N2NaO2
Molecular Weight169.18 g/mol
Exact Mass169.10
IUPAC Name—
SMILESCC(O)[N+]1(C)C=NCC1.[Na].[OH-]
InChIInChI=1S/C6H13N2O.Na.H2O/c1-6(9)8(2)4-3-7-5-8;;/h5-6,9H,3-4H2,1-2H3;;1H2/q+1;;/p-1
InChIKeyKKESHFCWWPADHX-UHFFFAOYSA-M
XLogP-0.74
TPSA62.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172751270?
The IUPAC name of CID 172751270 (CID 172751270) is not available.
What is the SMILES notation for CID 172751270?
The canonical SMILES for CID 172751270 is CC(O)[N+]1(C)C=NCC1.[Na].[OH-].
What is the InChIKey of CID 172751270?
The InChIKey is KKESHFCWWPADHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13N2O.Na.H2O/c1-6(9)8(2)4-3-7-5-8;;/h5-6,9H,3-4H2,1-2H3;;1H2/q+1;;/p-1.
What are the key properties of CID 172751270?
CID 172751270 has a molecular weight of 169.18 g/mol, XLogP of -0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172751270 is sourced from PubChem (CID 172751270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).