[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium

C12H19N5O2+2 — CID 7072769

IUPAC[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium
SMILESC[N+](C)=C(N)c1cc(C(N)=[N+](C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N5O2/c1-15(2)11(13)8-5-9(12(14)16(3)4)7-10(6-8)17(18)19/h5-7,13-14H,1-4H3/p+2
InChIKeyZMXVCLDZRNLTEX-UHFFFAOYSA-P
MW265.32 g/mol
LogP-0.45
Rot. Bonds3

About [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium

[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium (PubChem CID 7072769) has the molecular formula C12H19N5O2+2 and a molecular weight of 265.32 g/mol. Its IUPAC name is [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium.

Molecular Properties

Compound Name[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium
PubChem CID7072769
Molecular FormulaC12H19N5O2+2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium
SMILESC[N+](C)=C(N)c1cc(C(N)=[N+](C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N5O2/c1-15(2)11(13)8-5-9(12(14)16(3)4)7-10(6-8)17(18)19/h5-7,13-14H,1-4H3/p+2
InChIKeyZMXVCLDZRNLTEX-UHFFFAOYSA-P
XLogP-0.45
TPSA101.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 175010901
3,5-dinitrobenzamide;hydrochloride
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2-amino-1-(3,5-dinitrophenyl)ethanone
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ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
2,2-bis(aminomethyl)propane-1,3-diamine;methane;5-nitrobenzene-1,3-dicarbonyl chloride
CID 158684921
tris(3,5-dinitrophenol);samarium
CID 10818480
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium?
The IUPAC name of [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium (CID 7072769) is [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium.
What is the SMILES notation for [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium?
The canonical SMILES for [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium is C[N+](C)=C(N)c1cc(C(N)=[N+](C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium?
The InChIKey is ZMXVCLDZRNLTEX-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H17N5O2/c1-15(2)11(13)8-5-9(12(14)16(3)4)7-10(6-8)17(18)19/h5-7,13-14H,1-4H3/p+2.
What are the key properties of [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium?
[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium has a molecular weight of 265.32 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium is sourced from PubChem (CID 7072769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).