[6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide

C18H38BrN3O2 — CID 71752724

IUPAC[6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide
SMILESCC1(C)CC(NC(=O)CCCCC[N+](C)(C)C)CC(C)(C)N1O.[Br-]
InChIInChI=1S/C18H37N3O2.BrH/c1-17(2)13-15(14-18(3,4)20(17)23)19-16(22)11-9-8-10-12-21(5,6)7;/h15,23H,8-14H2,1-7H3;1H
InChIKeyNYPKAICVAHEAJW-UHFFFAOYSA-N
MW408.43 g/mol
LogP-0.22
Rot. Bonds7

About [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide

[6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide (PubChem CID 71752724) has the molecular formula C18H38BrN3O2 and a molecular weight of 408.43 g/mol. Its IUPAC name is [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide
PubChem CID71752724
Molecular FormulaC18H38BrN3O2
Molecular Weight408.43 g/mol
Exact Mass407.21
IUPAC Name[6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide
SMILESCC1(C)CC(NC(=O)CCCCC[N+](C)(C)C)CC(C)(C)N1O.[Br-]
InChIInChI=1S/C18H37N3O2.BrH/c1-17(2)13-15(14-18(3,4)20(17)23)19-16(22)11-9-8-10-12-21(5,6)7;/h15,23H,8-14H2,1-7H3;1H
InChIKeyNYPKAICVAHEAJW-UHFFFAOYSA-N
XLogP-0.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide?
The IUPAC name of [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide (CID 71752724) is [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide.
What is the SMILES notation for [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide?
The canonical SMILES for [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide is CC1(C)CC(NC(=O)CCCCC[N+](C)(C)C)CC(C)(C)N1O.[Br-].
What is the InChIKey of [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide?
The InChIKey is NYPKAICVAHEAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2.BrH/c1-17(2)13-15(14-18(3,4)20(17)23)19-16(22)11-9-8-10-12-21(5,6)7;/h15,23H,8-14H2,1-7H3;1H.
What are the key properties of [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide?
[6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide has a molecular weight of 408.43 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-oxohexyl]-trimethylazanium bromide is sourced from PubChem (CID 71752724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).