sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine

C8H13N4NaO3 — CID 59027490

IUPACsodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine
SMILES[H]/N=C1\N=C(OC)C(C)CC1(C)/N=N/O[O-].[Na+]
InChIInChI=1S/C8H14N4O3.Na/c1-5-4-8(2,11-12-15-13)7(9)10-6(5)14-3;/h5,9,13H,4H2,1-3H3;/q;+1/p-1/b9-7-,12-11+;
InChIKeyATEYOKUCUZCOMT-OQOJLJFXSA-M
MW236.21 g/mol
LogP-2.53
Rot. Bonds2

About sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine

sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine (PubChem CID 59027490) has the molecular formula C8H13N4NaO3 and a molecular weight of 236.21 g/mol. Its IUPAC name is sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine.

Molecular Properties

Compound Namesodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine
PubChem CID59027490
Molecular FormulaC8H13N4NaO3
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC Namesodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine
SMILES[H]/N=C1\N=C(OC)C(C)CC1(C)/N=N/O[O-].[Na+]
InChIInChI=1S/C8H14N4O3.Na/c1-5-4-8(2,11-12-15-13)7(9)10-6(5)14-3;/h5,9,13H,4H2,1-3H3;/q;+1/p-1/b9-7-,12-11+;
InChIKeyATEYOKUCUZCOMT-OQOJLJFXSA-M
XLogP-2.53
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine?
The IUPAC name of sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine (CID 59027490) is sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine.
What is the SMILES notation for sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine?
The canonical SMILES for sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine is [H]/N=C1\N=C(OC)C(C)CC1(C)/N=N/O[O-].[Na+].
What is the InChIKey of sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine?
The InChIKey is ATEYOKUCUZCOMT-OQOJLJFXSA-M. The full InChI is InChI=1S/C8H14N4O3.Na/c1-5-4-8(2,11-12-15-13)7(9)10-6(5)14-3;/h5,9,13H,4H2,1-3H3;/q;+1/p-1/b9-7-,12-11+;.
What are the key properties of sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine?
sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine has a molecular weight of 236.21 g/mol, XLogP of -2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methoxy-3,5-dimethyl-5-(oxidooxydiazenyl)-3,4-dihydropyridin-6-imine is sourced from PubChem (CID 59027490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).