4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide

C13H21BrN2O — CID 139661024

IUPAC4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide
SMILESCc1cc[n+](CCCN2CCOCC2)cc1.[Br-]
InChIInChI=1S/C13H21N2O.BrH/c1-13-3-7-14(8-4-13)5-2-6-15-9-11-16-12-10-15;/h3-4,7-8H,2,5-6,9-12H2,1H3;1H/q+1;/p-1
InChIKeyLNGLHQVAELYHGM-UHFFFAOYSA-M
MW301.23 g/mol
LogP-1.99
Rot. Bonds4

About 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide

4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide (PubChem CID 139661024) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide.

Molecular Properties

Compound Name4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide
PubChem CID139661024
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide
SMILESCc1cc[n+](CCCN2CCOCC2)cc1.[Br-]
InChIInChI=1S/C13H21N2O.BrH/c1-13-3-7-14(8-4-13)5-2-6-15-9-11-16-12-10-15;/h3-4,7-8H,2,5-6,9-12H2,1H3;1H/q+1;/p-1
InChIKeyLNGLHQVAELYHGM-UHFFFAOYSA-M
XLogP-1.99
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methylpyridin-1-ium-1-yl)ethyl]morpholine
CID 139661015
4-[3-[(4-methylphenyl)methylsulfonyl]propyl]morpholine
CID 73053508
4-[4-(4-methylphenyl)sulfanylbutyl]morpholine chloride
CID 53351645
4-[2-(4-methylphenyl)sulfanylethyl]morpholine
CID 21317501
4-[3-[3-(4-methylphenyl)phenyl]propyl]morpholine
CID 170869539
5-methyl-4-(3-morpholin-4-ylpropyl)benzene-1,3-diol
CID 170869328
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
4-[3-(4-methylthiophen-2-yl)propyl]morpholine
CID 170871201
1-(4-methylphenyl)-3-morpholin-4-ylpropan-1-amine
CID 62618530
4-[3-(4-propan-2-ylphenyl)propyl]morpholine
CID 146185786
16-[10-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)decyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 15145347
4-[4-(2,5-dimethylphenoxy)butyl]morpholine
CID 2245898

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide?
The IUPAC name of 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide (CID 139661024) is 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide.
What is the SMILES notation for 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide?
The canonical SMILES for 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide is Cc1cc[n+](CCCN2CCOCC2)cc1.[Br-].
What is the InChIKey of 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide?
The InChIKey is LNGLHQVAELYHGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O.BrH/c1-13-3-7-14(8-4-13)5-2-6-15-9-11-16-12-10-15;/h3-4,7-8H,2,5-6,9-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide?
4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide has a molecular weight of 301.23 g/mol, XLogP of -1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylpyridin-1-ium-1-yl)propyl]morpholine bromide is sourced from PubChem (CID 139661024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).