N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

C11H24N4O+2 — CID 20671763

IUPACN-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESC[N+]12CC[N+](CC(=O)NCCN)(CC1)CC2
InChIInChI=1S/C11H23N4O/c1-14-4-7-15(8-5-14,9-6-14)10-11(16)13-3-2-12/h2-10,12H2,1H3/q+1/p+1
InChIKeyRIUCUEWLEKLHAE-UHFFFAOYSA-O
MW228.34 g/mol
LogP-1.65
Rot. Bonds4

About N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide

N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (PubChem CID 20671763) has the molecular formula C11H24N4O+2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
PubChem CID20671763
Molecular FormulaC11H24N4O+2
Molecular Weight228.34 g/mol
Exact Mass228.19
IUPAC NameN-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide
SMILESC[N+]12CC[N+](CC(=O)NCCN)(CC1)CC2
InChIInChI=1S/C11H23N4O/c1-14-4-7-15(8-5-14,9-6-14)10-11(16)13-3-2-12/h2-10,12H2,1H3/q+1/p+1
InChIKeyRIUCUEWLEKLHAE-UHFFFAOYSA-O
XLogP-1.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The IUPAC name of N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide (CID 20671763) is N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is C[N+]12CC[N+](CC(=O)NCCN)(CC1)CC2.
What is the InChIKey of N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
The InChIKey is RIUCUEWLEKLHAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H23N4O/c1-14-4-7-15(8-5-14,9-6-14)10-11(16)13-3-2-12/h2-10,12H2,1H3/q+1/p+1.
What are the key properties of N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide?
N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide has a molecular weight of 228.34 g/mol, XLogP of -1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)acetamide is sourced from PubChem (CID 20671763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).