1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine

C6H12N18O6 — CID 139262767

IUPAC1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine
SMILESN/C(=N/[N+](=O)[O-])NNc1nc(NN/C(N)=N/[N+](=O)[O-])nc(NN/C(N)=N/[N+](=O)[O-])n1
InChIInChI=1S/C6H12N18O6/c7-1(19-22(25)26)13-16-4-10-5(17-14-2(8)20-23(27)28)12-6(11-4)18-15-3(9)21-24(29)30/h(H3,7,13,19)(H3,8,14,20)(H3,9,15,21)(H3,10,11,12,16,17,18)
InChIKeyFTWKVESGCBYWFT-UHFFFAOYSA-N
MW432.28 g/mol
LogP-4.86
Rot. Bonds9

About 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine

1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine (PubChem CID 139262767) has the molecular formula C6H12N18O6 and a molecular weight of 432.28 g/mol. Its IUPAC name is 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine.

Molecular Properties

Compound Name1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine
PubChem CID139262767
Molecular FormulaC6H12N18O6
Molecular Weight432.28 g/mol
Exact Mass432.12
IUPAC Name1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine
SMILESN/C(=N/[N+](=O)[O-])NNc1nc(NN/C(N)=N/[N+](=O)[O-])nc(NN/C(N)=N/[N+](=O)[O-])n1
InChIInChI=1S/C6H12N18O6/c7-1(19-22(25)26)13-16-4-10-5(17-14-2(8)20-23(27)28)12-6(11-4)18-15-3(9)21-24(29)30/h(H3,7,13,19)(H3,8,14,20)(H3,9,15,21)(H3,10,11,12,16,17,18)
InChIKeyFTWKVESGCBYWFT-UHFFFAOYSA-N
XLogP-4.86
TPSA355.41 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500432.28
LogP ≤ 5-4.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(E)-N'-nitrocarbamimidoyl]amino]formamide
CID 135534645
1-[(5-nitramido-1H-1,2,4-triazol-3-yl)methylamino]-2-nitroguanidine
CID 137225780
2-[[(E)-N'-nitrocarbamimidoyl]amino]ethylcarbamic acid
CID 155227498
1-(2-methylbut-3-yn-2-yl)-2-nitroguanidine
CID 135900700
1-[[2-(3,5-dimethylpyrazol-1-yl)-2-oxoacetyl]amino]-2-nitroguanidine
CID 135468902
methanamine;1-methyl-2-nitroguanidine;2-nitroguanidine;hydrate
CID 172944229
1-cyclopentyl-2-nitroguanidine
CID 137263514
N'-nitroethanimidamide
CID 90887679
1-butyl-2-nitroguanidine
CID 135996675
nitric acid;2-nitro-1-pyridin-3-ylguanidine
CID 173142805
2-nitro-1-(pyridin-3-ylmethyl)guanidine
CID 173335472
1-[(E)-1-(4-methyl-1,2,5-oxadiazol-3-yl)ethylideneamino]-2-nitroguanidine
CID 135479862

Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine?
The IUPAC name of 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine (CID 139262767) is 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine.
What is the SMILES notation for 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine?
The canonical SMILES for 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine is N/C(=N/[N+](=O)[O-])NNc1nc(NN/C(N)=N/[N+](=O)[O-])nc(NN/C(N)=N/[N+](=O)[O-])n1.
What is the InChIKey of 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine?
The InChIKey is FTWKVESGCBYWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N18O6/c7-1(19-22(25)26)13-16-4-10-5(17-14-2(8)20-23(27)28)12-6(11-4)18-15-3(9)21-24(29)30/h(H3,7,13,19)(H3,8,14,20)(H3,9,15,21)(H3,10,11,12,16,17,18).
What are the key properties of 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine?
1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine has a molecular weight of 432.28 g/mol, XLogP of -4.86, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[2-[(E)-N'-nitrocarbamimidoyl]hydrazinyl]-1,3,5-triazin-2-yl]amino]-2-nitroguanidine is sourced from PubChem (CID 139262767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).