(diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium

C10H13N4O2+ — CID 140931945

IUPAC(diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium
SMILESCc1cc(C=O)c(O)c(C=[NH+]N=C(N)N)c1
InChIInChI=1S/C10H12N4O2/c1-6-2-7(4-13-14-10(11)12)9(16)8(3-6)5-15/h2-5,16H,1H3,(H4,11,12,14)/p+1
InChIKeyZLMGIVICWSEZJK-UHFFFAOYSA-O
MW221.24 g/mol
LogP-1.80
Rot. Bonds3

About (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium

(diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium (PubChem CID 140931945) has the molecular formula C10H13N4O2+ and a molecular weight of 221.24 g/mol. Its IUPAC name is (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium.

Molecular Properties

Compound Name(diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium
PubChem CID140931945
Molecular FormulaC10H13N4O2+
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name(diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium
SMILESCc1cc(C=O)c(O)c(C=[NH+]N=C(N)N)c1
InChIInChI=1S/C10H12N4O2/c1-6-2-7(4-13-14-10(11)12)9(16)8(3-6)5-15/h2-5,16H,1H3,(H4,11,12,14)/p+1
InChIKeyZLMGIVICWSEZJK-UHFFFAOYSA-O
XLogP-1.80
TPSA115.67 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
CID 137203329
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245
CID 87540870
CID 87540870
(diaminomethylideneamino)-[(2,3-dihydroxyphenyl)methylidene]azanium
CID 172510532
3-ethyl-2-hydroxy-5-methylbenzaldehyde
CID 123167289
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde
CID 136669412
2-hydroxy-5-methyl-3-(phenyliminomethyl)benzaldehyde
CID 136741770
2-[1-(3-formyl-2-hydroxy-5-methylphenyl)propan-2-ylamino]guanidine
CID 166828178
(E)-(diaminomethylideneamino)-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]azanium
CID 135852459
3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde
CID 87406046
3-(1-amino-2,2,2-trifluoroethyl)-2-hydroxy-5-methylbenzaldehyde
CID 77128276
3-(dimethoxymethyl)-2-hydroxy-5-methylbenzaldehyde
CID 71337704

Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium?
The IUPAC name of (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium (CID 140931945) is (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium.
What is the SMILES notation for (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium?
The canonical SMILES for (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium is Cc1cc(C=O)c(O)c(C=[NH+]N=C(N)N)c1.
What is the InChIKey of (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium?
The InChIKey is ZLMGIVICWSEZJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N4O2/c1-6-2-7(4-13-14-10(11)12)9(16)8(3-6)5-15/h2-5,16H,1H3,(H4,11,12,14)/p+1.
What are the key properties of (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium?
(diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium has a molecular weight of 221.24 g/mol, XLogP of -1.80, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino)-[(3-formyl-2-hydroxy-5-methylphenyl)methylidene]azanium is sourced from PubChem (CID 140931945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).