2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride

C70H100Cl6FN19O12 — CID 158696119

About 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride

2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride (PubChem CID 158696119) has the molecular formula C70H100Cl6FN19O12 and a molecular weight of 1631.41 g/mol. Its IUPAC name is 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride.

Molecular Properties

• Compound Name: 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride
• PubChem CID: 158696119
• Molecular Formula: C70H100Cl6FN19O12
• Molecular Weight: 1631.41 g/mol
• Exact Mass: 1627.59
• IUPAC Name: 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride
• SMILES: C1CNCCNCCN1.Cl.Cl.Cl.Cl.Cl.Cl.Nc1ccc(N2CCN(CCO)CCN(c3ccc(N)cc3)CC2)cc1.O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(N2CCN(CCO)CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCNCCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
• InChI: InChI=1S/C20H25N5O5.C20H29N5O.C18H21N5O4.C6H4FNO2.C6H15N3.6ClH/c26-16-15-21-9-11-22(17-1-5-19(6-2-17)24(27)28)13-14-23(12-10-21)18-3-7-20(8-4-18)25(29)30;21-17-1-5-19(6-2-17)24-11-9-23(15-16-26)10-12-25(14-13-24)20-7-3-18(22)4-8-20;24-22(25)17-5-1-15(2-6-17)20-11-9-19-10-12-21(14-13-20)16-3-7-18(8-4-16)23(26)27;7-5-1-3-6(4-2-5)8(9)10;1-2-8-5-6-9-4-3-7-1;;;;;;/h1-8,26H,9-16H2;1-8,26H,9-16,21-22H2;1-8,19H,9-14H2;1-4H;7-9H,1-6H2;6*1H
• InChIKey: PTEZZUMUULVSEJ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 382.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1631.41
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride?

The IUPAC name of 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride (CID 158696119) is 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride.

What is the SMILES notation for 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride?

The canonical SMILES for 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride is C1CNCCNCCN1.Cl.Cl.Cl.Cl.Cl.Cl.Nc1ccc(N2CCN(CCO)CCN(c3ccc(N)cc3)CC2)cc1.O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(N2CCN(CCO)CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCNCCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.

What is the InChIKey of 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride?

The InChIKey is PTEZZUMUULVSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5.C20H29N5O.C18H21N5O4.C6H4FNO2.C6H15N3.6ClH/c26-16-15-21-9-11-22(17-1-5-19(6-2-17)24(27)28)13-14-23(12-10-21)18-3-7-20(8-4-18)25(29)30;21-17-1-5-19(6-2-17)24-11-9-23(15-16-26)10-12-25(14-13-24)20-7-3-18(22)4-8-20;24-22(25)17-5-1-15(2-6-17)20-11-9-19-10-12-21(14-13-20)16-3-7-18(8-4-16)23(26)27;7-5-1-3-6(4-2-5)8(9)10;1-2-8-5-6-9-4-3-7-1;;;;;;/h1-8,26H,9-16H2;1-8,26H,9-16,21-22H2;1-8,19H,9-14H2;1-4H;7-9H,1-6H2;6*1H.

What are the key properties of 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride?

2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride has a molecular weight of 1631.41 g/mol, XLogP of 9.05, 15 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]ethanol;1,4-bis(4-nitrophenyl)-1,4,7-triazonane;2-[4,7-bis(4-nitrophenyl)-1,4,7-triazonan-1-yl]ethanol;1-fluoro-4-nitrobenzene;1,4,7-triazonane;hexahydrochloride is sourced from PubChem (CID 158696119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).