diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium

C15H18N6O2+2 — CID 118724998

IUPACdiaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium
SMILESNC(N)=[NH+]c1ccc(OC(=O)c2ccc([NH+]=C(N)N)cc2)cc1
InChIInChI=1S/C15H16N6O2/c16-14(17)20-10-3-1-9(2-4-10)13(22)23-12-7-5-11(6-8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)/p+2
InChIKeyJXJBQAMLLCEHTI-UHFFFAOYSA-P
MW314.35 g/mol
LogP-3.12
Rot. Bonds4

About diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium

diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium (PubChem CID 118724998) has the molecular formula C15H18N6O2+2 and a molecular weight of 314.35 g/mol. Its IUPAC name is diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium.

Molecular Properties

Compound Namediaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium
PubChem CID118724998
Molecular FormulaC15H18N6O2+2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Namediaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium
SMILESNC(N)=[NH+]c1ccc(OC(=O)c2ccc([NH+]=C(N)N)cc2)cc1
InChIInChI=1S/C15H16N6O2/c16-14(17)20-10-3-1-9(2-4-10)13(22)23-12-7-5-11(6-8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)/p+2
InChIKeyJXJBQAMLLCEHTI-UHFFFAOYSA-P
XLogP-3.12
TPSA158.32 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.35
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride
CID 135481885
[4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate
CID 11961431
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
(4-carbamoylphenyl) 4-(aminomethyl)benzoate
CID 166334939
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium?
The IUPAC name of diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium (CID 118724998) is diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium.
What is the SMILES notation for diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium?
The canonical SMILES for diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium is NC(N)=[NH+]c1ccc(OC(=O)c2ccc([NH+]=C(N)N)cc2)cc1.
What is the InChIKey of diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium?
The InChIKey is JXJBQAMLLCEHTI-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H16N6O2/c16-14(17)20-10-3-1-9(2-4-10)13(22)23-12-7-5-11(6-8-12)21-15(18)19/h1-8H,(H4,16,17,20)(H4,18,19,21)/p+2.
What are the key properties of diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium?
diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium has a molecular weight of 314.35 g/mol, XLogP of -3.12, 4 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium is sourced from PubChem (CID 118724998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).