2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium

C50H106N8O4+4 — CID 167290151

IUPAC2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium
SMILESCC1(C)CC([N+](C)(C)CCC[N+](C)(C)C2CC(C)(C)N(O)C(C)(CC[N+](C)(CCC[N+](C)(C)C3CC(C)(C)N(O)C(C)(C)C3)C3CC(C)(C)N(O)C(C)(C)C3)C2)CC(C)(C)N1O
InChIInChI=1S/C50H106N8O4/c1-43(2)31-39(32-44(3,4)51(43)59)55(16,17)26-23-27-57(20,21)41-35-49(13,14)54(62)50(15,38-41)25-30-58(22,42-36-47(9,10)53(61)48(11,12)37-42)29-24-28-56(18,19)40-33-45(5,6)52(60)46(7,8)34-40/h39-42,59-62H,23-38H2,1-22H3/q+4
InChIKeyZWWXQSBZSJHBMP-UHFFFAOYSA-N
MW883.45 g/mol
LogP8.46
Rot. Bonds15

About 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium

2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium (PubChem CID 167290151) has the molecular formula C50H106N8O4+4 and a molecular weight of 883.45 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium.

Molecular Properties

Compound Name2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium
PubChem CID167290151
Molecular FormulaC50H106N8O4+4
Molecular Weight883.45 g/mol
Exact Mass882.83
IUPAC Name2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium
SMILESCC1(C)CC([N+](C)(C)CCC[N+](C)(C)C2CC(C)(C)N(O)C(C)(CC[N+](C)(CCC[N+](C)(C)C3CC(C)(C)N(O)C(C)(C)C3)C3CC(C)(C)N(O)C(C)(C)C3)C2)CC(C)(C)N1O
InChIInChI=1S/C50H106N8O4/c1-43(2)31-39(32-44(3,4)51(43)59)55(16,17)26-23-27-57(20,21)41-35-49(13,14)54(62)50(15,38-41)25-30-58(22,42-36-47(9,10)53(61)48(11,12)37-42)29-24-28-56(18,19)40-33-45(5,6)52(60)46(7,8)34-40/h39-42,59-62H,23-38H2,1-22H3/q+4
InChIKeyZWWXQSBZSJHBMP-UHFFFAOYSA-N
XLogP8.46
TPSA93.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.45
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium?
The IUPAC name of 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium (CID 167290151) is 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium.
What is the SMILES notation for 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium?
The canonical SMILES for 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium is CC1(C)CC([N+](C)(C)CCC[N+](C)(C)C2CC(C)(C)N(O)C(C)(CC[N+](C)(CCC[N+](C)(C)C3CC(C)(C)N(O)C(C)(C)C3)C3CC(C)(C)N(O)C(C)(C)C3)C2)CC(C)(C)N1O.
What is the InChIKey of 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium?
The InChIKey is ZWWXQSBZSJHBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H106N8O4/c1-43(2)31-39(32-44(3,4)51(43)59)55(16,17)26-23-27-57(20,21)41-35-49(13,14)54(62)50(15,38-41)25-30-58(22,42-36-47(9,10)53(61)48(11,12)37-42)29-24-28-56(18,19)40-33-45(5,6)52(60)46(7,8)34-40/h39-42,59-62H,23-38H2,1-22H3/q+4.
What are the key properties of 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium?
2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium has a molecular weight of 883.45 g/mol, XLogP of 8.46, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl-dimethylazaniumyl]-2,6,6-trimethylpiperidin-2-yl]ethyl-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-[3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-dimethylazaniumyl]propyl]-methylazanium is sourced from PubChem (CID 167290151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).