azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride

C21H49ClN12O3 — CID 158966224

About azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride

azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride (PubChem CID 158966224) has the molecular formula C21H49ClN12O3 and a molecular weight of 553.16 g/mol. Its IUPAC name is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride.

Molecular Properties

• Compound Name: azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride
• PubChem CID: 158966224
• Molecular Formula: C21H49ClN12O3
• Molecular Weight: 553.16 g/mol
• Exact Mass: 552.37
• IUPAC Name: azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride
• SMILES: CC(=O)Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1[N+](=O)[O-].Cl.N.N.N.N.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H28N8O3.ClH.4H3N.4H2/c1-15(30)22-17-9-8-16(14-18(17)29(31)32)23-19-24-20(27-10-4-2-5-11-27)26-21(25-19)28-12-6-3-7-13-28;;;;;;;;;/h8-9,14H,2-7,10-13H2,1H3,(H,22,30)(H,23,24,25,26);1H;4*1H3;4*1H
• InChIKey: LQEGROVIXHBPAZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 269.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	553.16
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride?

The IUPAC name of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride (CID 158966224) is azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride.

What is the SMILES notation for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride?

The canonical SMILES for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride is CC(=O)Nc1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1[N+](=O)[O-].Cl.N.N.N.N.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride?

The InChIKey is LQEGROVIXHBPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3.ClH.4H3N.4H2/c1-15(30)22-17-9-8-16(14-18(17)29(31)32)23-19-24-20(27-10-4-2-5-11-27)26-21(25-19)28-12-6-3-7-13-28;;;;;;;;;/h8-9,14H,2-7,10-13H2,1H3,(H,22,30)(H,23,24,25,26);1H;4*1H3;4*1H.

What are the key properties of azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride?

azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride has a molecular weight of 553.16 g/mol, XLogP of 5.52, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for azane;N-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-nitrophenyl]acetamide;molecular hydrogen;hydrochloride is sourced from PubChem (CID 158966224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).