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

C4H11N11O2 — CID 139255637

IUPACamino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
SMILESN[NH+]=C(N)N.Nc1nc(N)nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3H4N7O2.CH6N4/c4-1-6-2(5)8-3(7-1)9-10(11)12;2-1(3)5-4/h(H4-,4,5,6,7,8,9);4H2,(H4,2,3,5)/q-1;/p+1
InChIKeyUQGUMNFNFRBTBI-UHFFFAOYSA-O
MW245.21 g/mol
LogP-4.55
Rot. Bonds2

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

amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide (PubChem CID 139255637) has the molecular formula C4H11N11O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide.

Molecular Properties

Compound Nameamino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
PubChem CID139255637
Molecular FormulaC4H11N11O2
Molecular Weight245.21 g/mol
Exact Mass245.11
IUPAC Nameamino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
SMILESN[NH+]=C(N)N.Nc1nc(N)nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3H4N7O2.CH6N4/c4-1-6-2(5)8-3(7-1)9-10(11)12;2-1(3)5-4/h(H4-,4,5,6,7,8,9);4H2,(H4,2,3,5)/q-1;/p+1
InChIKeyUQGUMNFNFRBTBI-UHFFFAOYSA-O
XLogP-4.55
TPSA239.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.21
LogP ≤ 5-4.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The IUPAC name of amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide (CID 139255637) is amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide.
What is the SMILES notation for amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The canonical SMILES for amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide is N[NH+]=C(N)N.Nc1nc(N)nc([N-][N+](=O)[O-])n1.
What is the InChIKey of amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The InChIKey is UQGUMNFNFRBTBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N7O2.CH6N4/c4-1-6-2(5)8-3(7-1)9-10(11)12;2-1(3)5-4/h(H4-,4,5,6,7,8,9);4H2,(H4,2,3,5)/q-1;/p+1.
What are the key properties of amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide has a molecular weight of 245.21 g/mol, XLogP of -4.55, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino(diaminomethylidene)azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide is sourced from PubChem (CID 139255637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).