3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide

C23H29BrN2O2 — CID 24842931

IUPAC3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide
SMILESCC(CC(=O)NC1c2ccccc2Oc2ccccc21)[N+]1(C)CCCCC1.[Br-]
InChIInChI=1S/C23H28N2O2.BrH/c1-17(25(2)14-8-3-9-15-25)16-22(26)24-23-18-10-4-6-12-20(18)27-21-13-7-5-11-19(21)23;/h4-7,10-13,17,23H,3,8-9,14-16H2,1-2H3;1H
InChIKeyVWUCMYMEZACITI-UHFFFAOYSA-N
MW445.40 g/mol
LogP1.41
Rot. Bonds4

About 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide

3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide (PubChem CID 24842931) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide.

Molecular Properties

Compound Name3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide
PubChem CID24842931
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide
SMILESCC(CC(=O)NC1c2ccccc2Oc2ccccc21)[N+]1(C)CCCCC1.[Br-]
InChIInChI=1S/C23H28N2O2.BrH/c1-17(25(2)14-8-3-9-15-25)16-22(26)24-23-18-10-4-6-12-20(18)27-21-13-7-5-11-19(21)23;/h4-7,10-13,17,23H,3,8-9,14-16H2,1-2H3;1H
InChIKeyVWUCMYMEZACITI-UHFFFAOYSA-N
XLogP1.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 51.41
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 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide?
The IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide (CID 24842931) is 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide.
What is the SMILES notation for 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide?
The canonical SMILES for 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide is CC(CC(=O)NC1c2ccccc2Oc2ccccc21)[N+]1(C)CCCCC1.[Br-].
What is the InChIKey of 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide?
The InChIKey is VWUCMYMEZACITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.BrH/c1-17(25(2)14-8-3-9-15-25)16-22(26)24-23-18-10-4-6-12-20(18)27-21-13-7-5-11-19(21)23;/h4-7,10-13,17,23H,3,8-9,14-16H2,1-2H3;1H.
What are the key properties of 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide?
3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide has a molecular weight of 445.40 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-1-ium-1-yl)-N-(9H-xanthen-9-yl)butanamide bromide is sourced from PubChem (CID 24842931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).