4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide

C9H18BrNO — CID 14442229

IUPAC4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide
SMILESCOCC1=CC[N+](C)(C)CC1.[Br-]
InChIInChI=1S/C9H18NO.BrH/c1-10(2)6-4-9(5-7-10)8-11-3;/h4H,5-8H2,1-3H3;1H/q+1;/p-1
InChIKeyRBZVHGWBWDKTLZ-UHFFFAOYSA-M
MW236.15 g/mol
LogP-1.96
Rot. Bonds2

About 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide

4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide (PubChem CID 14442229) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide.

Molecular Properties

Compound Name4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide
PubChem CID14442229
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide
SMILESCOCC1=CC[N+](C)(C)CC1.[Br-]
InChIInChI=1S/C9H18NO.BrH/c1-10(2)6-4-9(5-7-10)8-11-3;/h4H,5-8H2,1-3H3;1H/q+1;/p-1
InChIKeyRBZVHGWBWDKTLZ-UHFFFAOYSA-M
XLogP-1.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide?
The IUPAC name of 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide (CID 14442229) is 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide.
What is the SMILES notation for 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide?
The canonical SMILES for 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide is COCC1=CC[N+](C)(C)CC1.[Br-].
What is the InChIKey of 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide?
The InChIKey is RBZVHGWBWDKTLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO.BrH/c1-10(2)6-4-9(5-7-10)8-11-3;/h4H,5-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide?
4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide has a molecular weight of 236.15 g/mol, XLogP of -1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium bromide is sourced from PubChem (CID 14442229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).