2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide

C26H52N4O2+2 — CID 5165157

IUPAC2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide
SMILESCC(C)CN(CC(C)C)C(=O)C[N+]12CC[N+](CC(=O)N(CC(C)C)CC(C)C)(CC1)CC2
InChIInChI=1S/C26H52N4O2/c1-21(2)15-27(16-22(3)4)25(31)19-29-9-12-30(13-10-29,14-11-29)20-26(32)28(17-23(5)6)18-24(7)8/h21-24H,9-20H2,1-8H3/q+2
InChIKeyOLUUZJFHFPAFJV-UHFFFAOYSA-N
MW452.73 g/mol
LogP2.93
Rot. Bonds12

About 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide

2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide (PubChem CID 5165157) has the molecular formula C26H52N4O2+2 and a molecular weight of 452.73 g/mol. Its IUPAC name is 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide
PubChem CID5165157
Molecular FormulaC26H52N4O2+2
Molecular Weight452.73 g/mol
Exact Mass452.41
IUPAC Name2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide
SMILESCC(C)CN(CC(C)C)C(=O)C[N+]12CC[N+](CC(=O)N(CC(C)C)CC(C)C)(CC1)CC2
InChIInChI=1S/C26H52N4O2/c1-21(2)15-27(16-22(3)4)25(31)19-29-9-12-30(13-10-29,14-11-29)20-26(32)28(17-23(5)6)18-24(7)8/h21-24H,9-20H2,1-8H3/q+2
InChIKeyOLUUZJFHFPAFJV-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.73
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Piperidin-1-yl-1-[4-(2-piperidin-1-yl-acetyl)-piperazin-1-yl]-ethanone
CID 265942
2-(2-Methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone
CID 3226817
2-[(3S)-3-methyl-4-[2-oxo-2-(4-prop-2-ynylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 95786179
Tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate
CID 165128225
2-(1-Methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 121529
3-(1-Methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 56843919
2-(3-Methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone
CID 3226820
2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide
CID 3576906
3,3,4,5,5-Pentamethyl-1-[2-(3,3,4,5,5-pentamethyl-2-oxopiperazin-1-yl)ethyl]piperazin-2-one
CID 19433343
1,1'-Ethylenebis(4-acetyl-3,3,5,5-tetramethyl-2-piperazinone)
CID 20134274
3,3,5,5-Tetramethyl-4-propanoyl-1-[2-(3,3,5,5-tetramethyl-2-oxo-4-propanoylpiperazin-1-yl)ethyl]piperazin-2-one
CID 20134275
1-[4-(2,2-Dimethylpropyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 58796704

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide (CID 5165157) is 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide is CC(C)CN(CC(C)C)C(=O)C[N+]12CC[N+](CC(=O)N(CC(C)C)CC(C)C)(CC1)CC2.
What is the InChIKey of 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide?
The InChIKey is OLUUZJFHFPAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N4O2/c1-21(2)15-27(16-22(3)4)25(31)19-29-9-12-30(13-10-29,14-11-29)20-26(32)28(17-23(5)6)18-24(7)8/h21-24H,9-20H2,1-8H3/q+2.
What are the key properties of 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide?
2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide has a molecular weight of 452.73 g/mol, XLogP of 2.93, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(2-methylpropyl)acetamide is sourced from PubChem (CID 5165157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).