[1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium

C26H31N7O2+2 — CID 143076958

IUPAC[1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium
SMILESCc1cccc(/[NH+]=C(N)/C(N)=[NH+]/c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2O)c1C
InChIInChI=1S/C26H29N7O2/c1-17-7-5-9-20(18(17)2)30-24(27)25(28)31-21-10-6-8-19(23(21)34)26(35)33-15-13-32(14-16-33)22-11-3-4-12-29-22/h3-12,34H,13-16H2,1-2H3,(H2,27,30)(H2,28,31)/p+2
InChIKeyNUASDBGPVZXORW-UHFFFAOYSA-P
MW473.58 g/mol
LogP-0.79
Rot. Bonds4

About [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium

[1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium (PubChem CID 143076958) has the molecular formula C26H31N7O2+2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium.

Molecular Properties

Compound Name[1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium
PubChem CID143076958
Molecular FormulaC26H31N7O2+2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name[1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium
SMILESCc1cccc(/[NH+]=C(N)/C(N)=[NH+]/c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2O)c1C
InChIInChI=1S/C26H29N7O2/c1-17-7-5-9-20(18(17)2)30-24(27)25(28)31-21-10-6-8-19(23(21)34)26(35)33-15-13-32(14-16-33)22-11-3-4-12-29-22/h3-12,34H,13-16H2,1-2H3,(H2,27,30)(H2,28,31)/p+2
InChIKeyNUASDBGPVZXORW-UHFFFAOYSA-P
XLogP-0.79
TPSA136.65 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023215
(2-hydroxy-3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 43824625
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
3-[1-(2,3-dimethylbenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24818863
(2-methylfuran-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 801097
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
(1-tert-butyl-5-methylpyrazol-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56814034
(2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896524
(2-chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 885844
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 55331030
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
2,1,3-benzothiadiazol-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 42554843

Frequently Asked Questions

What is the IUPAC name of [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium?
The IUPAC name of [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium (CID 143076958) is [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium.
What is the SMILES notation for [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium?
The canonical SMILES for [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium is Cc1cccc(/[NH+]=C(N)/C(N)=[NH+]/c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2O)c1C.
What is the InChIKey of [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium?
The InChIKey is NUASDBGPVZXORW-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H29N7O2/c1-17-7-5-9-20(18(17)2)30-24(27)25(28)31-21-10-6-8-19(23(21)34)26(35)33-15-13-32(14-16-33)22-11-3-4-12-29-22/h3-12,34H,13-16H2,1-2H3,(H2,27,30)(H2,28,31)/p+2.
What are the key properties of [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium?
[1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium has a molecular weight of 473.58 g/mol, XLogP of -0.79, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-diamino-2-(2,3-dimethylphenyl)azaniumylideneethylidene]-[2-hydroxy-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]azanium is sourced from PubChem (CID 143076958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).