N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide

C17H18N6O4 — CID 135408999

IUPACN-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide
SMILESON=C/C(=N/c1ccc(Cc2ccc(/N=C(/C=NO)NO)cc2)cc1)NO
InChIInChI=1S/C17H18N6O4/c24-18-10-16(22-26)20-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)21-17(23-27)11-19-25/h1-8,10-11,24-27H,9H2,(H,20,22)(H,21,23)
InChIKeyYJWAMMSLAHYIDQ-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.21
Rot. Bonds6

About N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide

N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide (PubChem CID 135408999) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide.

Molecular Properties

Compound NameN-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide
PubChem CID135408999
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC NameN-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide
SMILESON=C/C(=N/c1ccc(Cc2ccc(/N=C(/C=NO)NO)cc2)cc1)NO
InChIInChI=1S/C17H18N6O4/c24-18-10-16(22-26)20-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)21-17(23-27)11-19-25/h1-8,10-11,24-27H,9H2,(H,20,22)(H,21,23)
InChIKeyYJWAMMSLAHYIDQ-UHFFFAOYSA-N
XLogP2.21
TPSA154.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-hydroxy-2-hydroxyimino-N'-(4-methylphenyl)ethanimidamide
CID 137274253
N-[4-[[4-(propan-2-ylideneamino)phenyl]methyl]phenyl]propan-2-imine
CID 90443817
2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine
CID 90644415
2-[4-[2-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]ethyl]phenyl]-1-hydroxyguanidine;hydrochloride
CID 71717582
2-(4-benzylphenyl)guanidine;hydrochloride
CID 52946573
2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine;hydrochloride
CID 90644414
2-hydroxyimino-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide;hydrochloride
CID 88750812
1-nitroso-4-[(4-nitrosophenyl)methyl]benzene
CID 20588651
formamide;N-[[4-[[4-[(hydroxyamino)methyl]phenyl]methyl]phenyl]methyl]hydroxylamine
CID 19038353
5-amino-N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]pentanamide
CID 71562054
1-(aminodiazenyl)-4-[[4-(aminodiazenyl)phenyl]methyl]benzene
CID 118629334
4-[[4-[[4-[(4-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]phenol
CID 3085874

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide?
The IUPAC name of N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide (CID 135408999) is N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide.
What is the SMILES notation for N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide?
The canonical SMILES for N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide is ON=C/C(=N/c1ccc(Cc2ccc(/N=C(/C=NO)NO)cc2)cc1)NO.
What is the InChIKey of N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide?
The InChIKey is YJWAMMSLAHYIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c24-18-10-16(22-26)20-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)21-17(23-27)11-19-25/h1-8,10-11,24-27H,9H2,(H,20,22)(H,21,23).
What are the key properties of N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide?
N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide has a molecular weight of 370.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N'-[4-[[4-[[1-(hydroxyamino)-2-hydroxyiminoethylidene]amino]phenyl]methyl]phenyl]-2-hydroxyiminoethanimidamide is sourced from PubChem (CID 135408999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).