amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide

C4H7N15O2 — CID 139255633

IUPACamino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide
SMILESN[NH+]=C(N)N.[N-]=[N+]=Nc1nc(N=[N+]=[N-])nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3N11O2.CH6N4/c4-12-9-1-6-2(10-13-5)8-3(7-1)11-14(15)16;2-1(3)5-4/h;4H2,(H4,2,3,5)/q-1;/p+1
InChIKeyABHIOTPRCGGPKQ-UHFFFAOYSA-O
MW297.20 g/mol
LogP-1.83
Rot. Bonds4

About amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide

amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide (PubChem CID 139255633) has the molecular formula C4H7N15O2 and a molecular weight of 297.20 g/mol. Its IUPAC name is amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide.

Molecular Properties

Compound Nameamino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide
PubChem CID139255633
Molecular FormulaC4H7N15O2
Molecular Weight297.20 g/mol
Exact Mass297.09
IUPAC Nameamino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide
SMILESN[NH+]=C(N)N.[N-]=[N+]=Nc1nc(N=[N+]=[N-])nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3N11O2.CH6N4/c4-12-9-1-6-2(10-13-5)8-3(7-1)11-14(15)16;2-1(3)5-4/h;4H2,(H4,2,3,5)/q-1;/p+1
InChIKeyABHIOTPRCGGPKQ-UHFFFAOYSA-O
XLogP-1.83
TPSA285.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide?
The IUPAC name of amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide (CID 139255633) is amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide.
What is the SMILES notation for amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide?
The canonical SMILES for amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide is N[NH+]=C(N)N.[N-]=[N+]=Nc1nc(N=[N+]=[N-])nc([N-][N+](=O)[O-])n1.
What is the InChIKey of amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide?
The InChIKey is ABHIOTPRCGGPKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C3N11O2.CH6N4/c4-12-9-1-6-2(10-13-5)8-3(7-1)11-14(15)16;2-1(3)5-4/h;4H2,(H4,2,3,5)/q-1;/p+1.
What are the key properties of amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide?
amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide has a molecular weight of 297.20 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino(diaminomethylidene)azanium;(4,6-diazido-1,3,5-triazin-2-yl)-nitroazanide is sourced from PubChem (CID 139255633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).