N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide

C22H40N4O4 — CID 138398558

IUPACN-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide
SMILESCC1(C)CC(NC(=O)CCC(=O)NC2CC(C)(C)[N+](=O)C(C)(C)C2)CC(C)(C)N1[O-]
InChIInChI=1S/C22H40N4O4/c1-19(2)11-15(12-20(3,4)25(19)29)23-17(27)9-10-18(28)24-16-13-21(5,6)26(30)22(7,8)14-16/h15-16H,9-14H2,1-8H3,(H,23,27)(H,24,28)
InChIKeyGDNJFSLCJLUPKG-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.02
Rot. Bonds5

About N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide

N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide (PubChem CID 138398558) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide.

Molecular Properties

Compound NameN-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide
PubChem CID138398558
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC NameN-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide
SMILESCC1(C)CC(NC(=O)CCC(=O)NC2CC(C)(C)[N+](=O)C(C)(C)C2)CC(C)(C)N1[O-]
InChIInChI=1S/C22H40N4O4/c1-19(2)11-15(12-20(3,4)25(19)29)23-17(27)9-10-18(28)24-16-13-21(5,6)26(30)22(7,8)14-16/h15-16H,9-14H2,1-8H3,(H,23,27)(H,24,28)
InChIKeyGDNJFSLCJLUPKG-UHFFFAOYSA-N
XLogP3.02
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide?
The IUPAC name of N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide (CID 138398558) is N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide.
What is the SMILES notation for N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide?
The canonical SMILES for N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide is CC1(C)CC(NC(=O)CCC(=O)NC2CC(C)(C)[N+](=O)C(C)(C)C2)CC(C)(C)N1[O-].
What is the InChIKey of N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide?
The InChIKey is GDNJFSLCJLUPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-19(2)11-15(12-20(3,4)25(19)29)23-17(27)9-10-18(28)24-16-13-21(5,6)26(30)22(7,8)14-16/h15-16H,9-14H2,1-8H3,(H,23,27)(H,24,28).
What are the key properties of N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide?
N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide has a molecular weight of 424.59 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,6,6-tetramethyl-1-oxidopiperidin-4-yl)-N'-(2,2,6,6-tetramethyl-1-oxopiperidin-1-ium-4-yl)butanediamide is sourced from PubChem (CID 138398558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).