acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine

C36H51Cl5N11O3+ — CID 161342541

About acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine

acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine (PubChem CID 161342541) has the molecular formula C36H51Cl5N11O3+ and a molecular weight of 863.14 g/mol. Its IUPAC name is acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine.

Molecular Properties

• Compound Name: acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine
• PubChem CID: 161342541
• Molecular Formula: C36H51Cl5N11O3+
• Molecular Weight: 863.14 g/mol
• Exact Mass: 860.26
• IUPAC Name: acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine
• SMILES: C1CN2CCN1CC2.CC#N.ClCCl.Nc1ccccn1.O=C(CCl)Nc1ccccn1.O=C(C[N+]12CCN(CC1)CC2)Nc1ccccn1.O=C(Cl)CCl
• InChI: InChI=1S/C13H18N4O.C7H7ClN2O.C6H12N2.C5H6N2.C2H2Cl2O.C2H3N.CH2Cl2/c18-13(15-12-3-1-2-4-14-12)11-17-8-5-16(6-9-17)7-10-17;8-5-7(11)10-6-3-1-2-4-9-6;1-2-8-5-3-7(1)4-6-8;6-5-3-1-2-4-7-5;3-1-2(4)5;1-2-3;2-1-3/h1-4H,5-11H2;1-4H,5H2,(H,9,10,11);1-6H2;1-4H,(H2,6,7);1H2;1H3;1H2/p+1
• InChIKey: VMWCBCJPHIQNHU-UHFFFAOYSA-O
• XLogP: 4.65
• TPSA: 173.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.14
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine?

The IUPAC name of acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine (CID 161342541) is acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine.

What is the SMILES notation for acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine?

The canonical SMILES for acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine is C1CN2CCN1CC2.CC#N.ClCCl.Nc1ccccn1.O=C(CCl)Nc1ccccn1.O=C(C[N+]12CCN(CC1)CC2)Nc1ccccn1.O=C(Cl)CCl.

What is the InChIKey of acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine?

The InChIKey is VMWCBCJPHIQNHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O.C7H7ClN2O.C6H12N2.C5H6N2.C2H2Cl2O.C2H3N.CH2Cl2/c18-13(15-12-3-1-2-4-14-12)11-17-8-5-16(6-9-17)7-10-17;8-5-7(11)10-6-3-1-2-4-9-6;1-2-8-5-3-7(1)4-6-8;6-5-3-1-2-4-7-5;3-1-2(4)5;1-2-3;2-1-3/h1-4H,5-11H2;1-4H,5H2,(H,9,10,11);1-6H2;1-4H,(H2,6,7);1H2;1H3;1H2/p+1.

What are the key properties of acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine?

acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine has a molecular weight of 863.14 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyridin-2-ylacetamide;2-chloroacetyl chloride;2-chloro-N-pyridin-2-ylacetamide;1,4-diazabicyclo[2.2.2]octane;dichloromethane;pyridin-2-amine is sourced from PubChem (CID 161342541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).