(Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide

C4H12N12O2 — CID 139255642

IUPAC(Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
SMILESNN/C(N)=[NH+]\N.Nc1nc(N)nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3H4N7O2.CH7N5/c4-1-6-2(5)8-3(7-1)9-10(11)12;2-1(5-3)6-4/h(H4-,4,5,6,7,8,9);3-4H2,(H3,2,5,6)/q-1;/p+1
InChIKeyRNBSFWVNVXYEQW-UHFFFAOYSA-O
MW260.22 g/mol
LogP-5.05
Rot. Bonds2

About (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide

(Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide (PubChem CID 139255642) has the molecular formula C4H12N12O2 and a molecular weight of 260.22 g/mol. Its IUPAC name is (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide.

Molecular Properties

Compound Name(Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
PubChem CID139255642
Molecular FormulaC4H12N12O2
Molecular Weight260.22 g/mol
Exact Mass260.12
IUPAC Name(Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide
SMILESNN/C(N)=[NH+]\N.Nc1nc(N)nc([N-][N+](=O)[O-])n1
InChIInChI=1S/C3H4N7O2.CH7N5/c4-1-6-2(5)8-3(7-1)9-10(11)12;2-1(5-3)6-4/h(H4-,4,5,6,7,8,9);3-4H2,(H3,2,5,6)/q-1;/p+1
InChIKeyRNBSFWVNVXYEQW-UHFFFAOYSA-O
XLogP-5.05
TPSA252.01 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.22
LogP ≤ 5-5.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The IUPAC name of (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide (CID 139255642) is (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide.
What is the SMILES notation for (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The canonical SMILES for (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide is NN/C(N)=[NH+]\N.Nc1nc(N)nc([N-][N+](=O)[O-])n1.
What is the InChIKey of (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
The InChIKey is RNBSFWVNVXYEQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H4N7O2.CH7N5/c4-1-6-2(5)8-3(7-1)9-10(11)12;2-1(5-3)6-4/h(H4-,4,5,6,7,8,9);3-4H2,(H3,2,5,6)/q-1;/p+1.
What are the key properties of (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide?
(Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide has a molecular weight of 260.22 g/mol, XLogP of -5.05, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-amino-[amino(hydrazinyl)methylidene]azanium;(4,6-diamino-1,3,5-triazin-2-yl)-nitroazanide is sourced from PubChem (CID 139255642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).