2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide

C21H25BrN2O2 — CID 24842939

IUPAC2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide
SMILESC[N+]1(CC(=O)NC2c3ccccc3Oc3ccccc32)CCCCC1.[Br-]
InChIInChI=1S/C21H24N2O2.BrH/c1-23(13-7-2-8-14-23)15-20(24)22-21-16-9-3-5-11-18(16)25-19-12-6-4-10-17(19)21;/h3-6,9-12,21H,2,7-8,13-15H2,1H3;1H
InChIKeyCEICGXCDNZCAGR-UHFFFAOYSA-N
MW417.35 g/mol
LogP0.63
Rot. Bonds3

About 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide

2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide (PubChem CID 24842939) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide
PubChem CID24842939
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide
SMILESC[N+]1(CC(=O)NC2c3ccccc3Oc3ccccc32)CCCCC1.[Br-]
InChIInChI=1S/C21H24N2O2.BrH/c1-23(13-7-2-8-14-23)15-20(24)22-21-16-9-3-5-11-18(16)25-19-12-6-4-10-17(19)21;/h3-6,9-12,21H,2,7-8,13-15H2,1H3;1H
InChIKeyCEICGXCDNZCAGR-UHFFFAOYSA-N
XLogP0.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
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 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide (CID 24842939) is 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide is C[N+]1(CC(=O)NC2c3ccccc3Oc3ccccc32)CCCCC1.[Br-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide?
The InChIKey is CEICGXCDNZCAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.BrH/c1-23(13-7-2-8-14-23)15-20(24)22-21-16-9-3-5-11-18(16)25-19-12-6-4-10-17(19)21;/h3-6,9-12,21H,2,7-8,13-15H2,1H3;1H.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide?
2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide has a molecular weight of 417.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)acetamide bromide is sourced from PubChem (CID 24842939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).