2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide

C18H20BrNO — CID 45112218

IUPAC2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
SMILESCc1cc[n+](CC(=O)c2ccc3c(c2)CCCC3)cc1.[Br-]
InChIInChI=1S/C18H20NO.BrH/c1-14-8-10-19(11-9-14)13-18(20)17-7-6-15-4-2-3-5-16(15)12-17;/h6-12H,2-5,13H2,1H3;1H/q+1;/p-1
InChIKeyDKUHNFBTOVRRPL-UHFFFAOYSA-M
MW346.27 g/mol
LogP0.05
Rot. Bonds3

About 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide

2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide (PubChem CID 45112218) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide.

Molecular Properties

Compound Name2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
PubChem CID45112218
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
SMILESCc1cc[n+](CC(=O)c2ccc3c(c2)CCCC3)cc1.[Br-]
InChIInChI=1S/C18H20NO.BrH/c1-14-8-10-19(11-9-14)13-18(20)17-7-6-15-4-2-3-5-16(15)12-17;/h6-12H,2-5,13H2,1H3;1H/q+1;/p-1
InChIKeyDKUHNFBTOVRRPL-UHFFFAOYSA-M
XLogP0.05
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide?
The IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide (CID 45112218) is 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide.
What is the SMILES notation for 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide?
The canonical SMILES for 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide is Cc1cc[n+](CC(=O)c2ccc3c(c2)CCCC3)cc1.[Br-].
What is the InChIKey of 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide?
The InChIKey is DKUHNFBTOVRRPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20NO.BrH/c1-14-8-10-19(11-9-14)13-18(20)17-7-6-15-4-2-3-5-16(15)12-17;/h6-12H,2-5,13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide?
2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide has a molecular weight of 346.27 g/mol, XLogP of 0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide is sourced from PubChem (CID 45112218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).