(azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide

C6H16N18O6 — CID 139203387

IUPAC(azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide
SMILESO=[N+]([O-])[N-]c1nnc(-c2nnc([N-][N+](=O)[O-])[n-]2)[n-]1.[NH3+]NC(=O)N[NH3+].[NH3+]NC(=O)N[NH3+]
InChIInChI=1S/C4N10O4.2CH6N4O/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18;2*2-4-1(6)5-3/h;2*2-3H2,(H2,4,5,6)/q-4;;/p+4
InChIKeyTTYKWCUYPBULLQ-UHFFFAOYSA-R
MW436.31 g/mol
LogP-7.56
Rot. Bonds5

About (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide

(azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide (PubChem CID 139203387) has the molecular formula C6H16N18O6 and a molecular weight of 436.31 g/mol. Its IUPAC name is (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide.

Molecular Properties

Compound Name(azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide
PubChem CID139203387
Molecular FormulaC6H16N18O6
Molecular Weight436.31 g/mol
Exact Mass436.15
IUPAC Name(azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide
SMILESO=[N+]([O-])[N-]c1nnc(-c2nnc([N-][N+](=O)[O-])[n-]2)[n-]1.[NH3+]NC(=O)N[NH3+].[NH3+]NC(=O)N[NH3+]
InChIInChI=1S/C4N10O4.2CH6N4O/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18;2*2-4-1(6)5-3/h;2*2-3H2,(H2,4,5,6)/q-4;;/p+4
InChIKeyTTYKWCUYPBULLQ-UHFFFAOYSA-R
XLogP-7.56
TPSA387.06 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 5-7.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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

5,5'-Diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole
CID 132600863
nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate
CID 139114666
Dcbnt
CID 139179196
5,5-Bis(3,4-diaminotriazolium) nitrate
CID 168339468
4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazolium bisdinitramide
CID 168339470
Carbohydrazide bis[3-(5-nitroimino-1,2,4-triazolate)]
CID 168340979
N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]nitramide
CID 175107299
N-[3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-5-yl]-N-nitronitramide
CID 175197119
N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine
CID 175796352
potassium N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide
CID 135485772
N-[3-(5-nitramido-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]nitramide
CID 135485773
N-[3-(5-nitramido-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1H-1,2,4-triazol-5-yl]nitramide
CID 135496675

Frequently Asked Questions

What is the IUPAC name of (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide?
The IUPAC name of (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide (CID 139203387) is (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide.
What is the SMILES notation for (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide?
The canonical SMILES for (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide is O=[N+]([O-])[N-]c1nnc(-c2nnc([N-][N+](=O)[O-])[n-]2)[n-]1.[NH3+]NC(=O)N[NH3+].[NH3+]NC(=O)N[NH3+].
What is the InChIKey of (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide?
The InChIKey is TTYKWCUYPBULLQ-UHFFFAOYSA-R. The full InChI is InChI=1S/C4N10O4.2CH6N4O/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18;2*2-4-1(6)5-3/h;2*2-3H2,(H2,4,5,6)/q-4;;/p+4.
What are the key properties of (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide?
(azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide has a molecular weight of 436.31 g/mol, XLogP of -7.56, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide is sourced from PubChem (CID 139203387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).