N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide

C27H33N4O+ — CID 135422495

IUPACN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide
SMILESCC(C)(C)c1cc(C=NN/C(=N/c2ccccc2)c2cccc[nH+]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H32N4O/c1-26(2,3)21-16-19(17-22(24(21)32)27(4,5)6)18-29-31-25(23-14-10-11-15-28-23)30-20-12-8-7-9-13-20/h7-18,32H,1-6H3,(H,30,31)/p+1
InChIKeyMCQMZBZOQRAQSD-UHFFFAOYSA-O
MW429.59 g/mol
LogP5.50
Rot. Bonds4

About N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide

N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide (PubChem CID 135422495) has the molecular formula C27H33N4O+ and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide.

Molecular Properties

Compound NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide
PubChem CID135422495
Molecular FormulaC27H33N4O+
Molecular Weight429.59 g/mol
Exact Mass429.26
IUPAC NameN-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide
SMILESCC(C)(C)c1cc(C=NN/C(=N/c2ccccc2)c2cccc[nH+]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H32N4O/c1-26(2,3)21-16-19(17-22(24(21)32)27(4,5)6)18-29-31-25(23-14-10-11-15-28-23)30-20-12-8-7-9-13-20/h7-18,32H,1-6H3,(H,30,31)/p+1
InChIKeyMCQMZBZOQRAQSD-UHFFFAOYSA-O
XLogP5.50
TPSA71.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridine-2-carboximidamide
CID 135722741
N-[(3-nitrophenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide
CID 135488673
N-[(2,4-dichlorophenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide
CID 135478497
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
CID 135602509
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 136794022
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 136786095
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3,5-ditert-butyl-4-hydroxy-N'-phenylbenzenecarboximidamide
CID 5229987
3,5-ditert-butyl-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 135437571
3-anilino-N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 3506052
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136712141
2,6-ditert-butyl-4-[(E)-(methylhydrazinylidene)methyl]phenol;methane
CID 172972510
4-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]benzamide
CID 136767804

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide?
The IUPAC name of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide (CID 135422495) is N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide.
What is the SMILES notation for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide?
The canonical SMILES for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide is CC(C)(C)c1cc(C=NN/C(=N/c2ccccc2)c2cccc[nH+]2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide?
The InChIKey is MCQMZBZOQRAQSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N4O/c1-26(2,3)21-16-19(17-22(24(21)32)27(4,5)6)18-29-31-25(23-14-10-11-15-28-23)30-20-12-8-7-9-13-20/h7-18,32H,1-6H3,(H,30,31)/p+1.
What are the key properties of N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide?
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide has a molecular weight of 429.59 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-N'-phenylpyridin-1-ium-2-carboximidamide is sourced from PubChem (CID 135422495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).