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

C18H19N5O4 — CID 139197220

IUPAC2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate
SMILESNc1ccc(/N=N/c2ccccc2)c(N)[nH+]1.O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C11H11N5.C7H6O3.H2O/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;8-6-4-2-1-3-5(6)7(9)10;/h1-7H,(H4,12,13,14);1-4,8H,(H,9,10);1H2/b16-15+;;
InChIKeyZPKYQRUXNJNXMJ-VRZXRVJBSA-N
MW369.38 g/mol
LogP1.71
Rot. Bonds3

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

2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate (PubChem CID 139197220) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate.

Molecular Properties

Compound Name2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate
PubChem CID139197220
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate
SMILESNc1ccc(/N=N/c2ccccc2)c(N)[nH+]1.O.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C11H11N5.C7H6O3.H2O/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;8-6-4-2-1-3-5(6)7(9)10;/h1-7H,(H4,12,13,14);1-4,8H,(H,9,10);1H2/b16-15+;;
InChIKeyZPKYQRUXNJNXMJ-VRZXRVJBSA-N
XLogP1.71
TPSA182.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
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

3-phenyldiazenylpyridin-1-ium-2,6-diamine;benzoate;hydrate
CID 139146045
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284
triazanium;tris(2-carboxyphenolate)
CID 172802459
2-carboxyphenolate;gold(1+)
CID 54682314
copper bis(2-carboxyphenolate)
CID 54683201
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
potassium 2-carboxyphenolate
CID 23689489
dilithium bis(2-carboxyphenolate)
CID 54690284
magnesium tris(2-carboxyphenolate)
CID 54714197
dicalcium bis(2-carboxyphenolate)
CID 158572383
magnesium bis(2-carboxyphenolate)
CID 54684589
zinc;aniline;bis(2-carboxyphenolate)
CID 159754603

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate?
The IUPAC name of 2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate (CID 139197220) is 2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate.
What is the SMILES notation for 2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate?
The canonical SMILES for 2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate is Nc1ccc(/N=N/c2ccccc2)c(N)[nH+]1.O.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate?
The InChIKey is ZPKYQRUXNJNXMJ-VRZXRVJBSA-N. The full InChI is InChI=1S/C11H11N5.C7H6O3.H2O/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8;8-6-4-2-1-3-5(6)7(9)10;/h1-7H,(H4,12,13,14);1-4,8H,(H,9,10);1H2/b16-15+;;.
What are the key properties of 2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate?
2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate has a molecular weight of 369.38 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;3-phenyldiazenylpyridin-1-ium-2,6-diamine;hydrate is sourced from PubChem (CID 139197220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).