3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate

C18H19N5O3 — CID 139146045

IUPAC3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate
SMILESNc1ccc(/N=N/c2ccccc2)c(N)[nH+]1.O.O=C([O-])c1ccccc1
InChIInChI=1S/C11H11N5.C7H6O2.H2O/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;/h1-7H,(H4,12,13,14);1-5H,(H,8,9);1H2/b16-15+;;
InChIKeyZCMCFIYCRCXCML-VRZXRVJBSA-N
MW353.38 g/mol
LogP1.31
Rot. Bonds3

About 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate

3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate (PubChem CID 139146045) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate.

Molecular Properties

Compound Name3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate
PubChem CID139146045
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate
SMILESNc1ccc(/N=N/c2ccccc2)c(N)[nH+]1.O.O=C([O-])c1ccccc1
InChIInChI=1S/C11H11N5.C7H6O2.H2O/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;/h1-7H,(H4,12,13,14);1-5H,(H,8,9);1H2/b16-15+;;
InChIKeyZCMCFIYCRCXCML-VRZXRVJBSA-N
XLogP1.31
TPSA162.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate
CID 139197220
benzoate tetrahydrate
CID 18510013
bis(6-methylpyridin-1-ium-2-amine) dibenzoate
CID 139198709
cerium(3+) tribenzoate
CID 6452877
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
azanium benzoate
CID 15830

Frequently Asked Questions

What is the IUPAC name of 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate?
The IUPAC name of 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate (CID 139146045) is 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate.
What is the SMILES notation for 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate?
The canonical SMILES for 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate is Nc1ccc(/N=N/c2ccccc2)c(N)[nH+]1.O.O=C([O-])c1ccccc1.
What is the InChIKey of 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate?
The InChIKey is ZCMCFIYCRCXCML-VRZXRVJBSA-N. The full InChI is InChI=1S/C11H11N5.C7H6O2.H2O/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;8-7(9)6-4-2-1-3-5-6;/h1-7H,(H4,12,13,14);1-5H,(H,8,9);1H2/b16-15+;;.
What are the key properties of 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate?
3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate has a molecular weight of 353.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate is sourced from PubChem (CID 139146045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).