1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide

C15H22BrNO2 — CID 10903555

IUPAC1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide
SMILESCc1cc[n+](CC2CCCCC23OCCO3)cc1.[Br-]
InChIInChI=1S/C15H22NO2.BrH/c1-13-5-8-16(9-6-13)12-14-4-2-3-7-15(14)17-10-11-18-15;/h5-6,8-9,14H,2-4,7,10-12H2,1H3;1H/q+1;/p-1
InChIKeyUMFQOMSXLXXQHS-UHFFFAOYSA-M
MW328.25 g/mol
LogP-0.78
Rot. Bonds2

About 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide

1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide (PubChem CID 10903555) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide
PubChem CID10903555
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide
SMILESCc1cc[n+](CC2CCCCC23OCCO3)cc1.[Br-]
InChIInChI=1S/C15H22NO2.BrH/c1-13-5-8-16(9-6-13)12-14-4-2-3-7-15(14)17-10-11-18-15;/h5-6,8-9,14H,2-4,7,10-12H2,1H3;1H/q+1;/p-1
InChIKeyUMFQOMSXLXXQHS-UHFFFAOYSA-M
XLogP-0.78
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 5-0.78
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

2-(1,4-dioxaspiro[4.5]decan-6-yl)-N,N-dimethylacetamide
CID 121001643
3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile
CID 5240364
3-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]propanehydrazide
CID 7336205
(6R)-6-[[4-[(2S)-2-phenoxypropoxy]phenyl]methyl]-1,4-dioxaspiro[4.5]decane
CID 10317766
1-ethyl-4-methylpyridin-1-ium bromide
CID 14358228
(9S)-9-(methoxymethoxymethyl)-1,4-dioxaspiro[4.4]nonane
CID 124672672
1-[(2,2-difluorocyclohexyl)methyl]-4-methylbenzene
CID 138600557
ethyl (E)-5-(1,4-dioxaspiro[4.5]decan-6-yl)pent-2-enoate
CID 10423166
2-[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]acetic acid
CID 98041281
6-(2-methylbutan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 122595932
7-(1,4-dioxaspiro[4.5]decan-6-yl)-2-methylhepta-4,5-dien-3-ol
CID 101483851
(6R)-6-bromo-1,4-dioxaspiro[4.7]dodecane
CID 98041196

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide (CID 10903555) is 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide is Cc1cc[n+](CC2CCCCC23OCCO3)cc1.[Br-].
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide?
The InChIKey is UMFQOMSXLXXQHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22NO2.BrH/c1-13-5-8-16(9-6-13)12-14-4-2-3-7-15(14)17-10-11-18-15;/h5-6,8-9,14H,2-4,7,10-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide?
1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide has a molecular weight of 328.25 g/mol, XLogP of -0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-6-ylmethyl)-4-methylpyridin-1-ium bromide is sourced from PubChem (CID 10903555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).