8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide

C17H27BrN2O — CID 24758718

IUPAC8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide
SMILESCOc1ccc(CCN2CC[N+]3(CCCC3)CC2)cc1.[Br-]
InChIInChI=1S/C17H27N2O.BrH/c1-20-17-6-4-16(5-7-17)8-9-18-10-14-19(15-11-18)12-2-3-13-19;/h4-7H,2-3,8-15H2,1H3;1H/q+1;/p-1
InChIKeyMWFBDKPWIBJBAI-UHFFFAOYSA-M
MW355.32 g/mol
LogP-0.83
Rot. Bonds4

About 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide

8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide (PubChem CID 24758718) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide.

Molecular Properties

Compound Name8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide
PubChem CID24758718
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide
SMILESCOc1ccc(CCN2CC[N+]3(CCCC3)CC2)cc1.[Br-]
InChIInChI=1S/C17H27N2O.BrH/c1-20-17-6-4-16(5-7-17)8-9-18-10-14-19(15-11-18)12-2-3-13-19;/h4-7H,2-3,8-15H2,1H3;1H/q+1;/p-1
InChIKeyMWFBDKPWIBJBAI-UHFFFAOYSA-M
XLogP-0.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-9-(2-phenylethyl)-3,9-diaza-6-azoniaspiro[5.5]undecane chloride
CID 53321773
1-[2-(4-methoxyphenyl)ethyl]-4-propan-2-ylpiperazine
CID 175628874
N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]thiohydroxylamine
CID 123350321
3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
CID 65431024
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
1-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]piperazine
CID 82308956
4-[2-(4-methoxyphenyl)ethyl]morpholine-2,6-dione
CID 55237705
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
cis-(1R,2S)-2-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]cyclohexan-1-ol
CID 97085468
1-[2-(4-methoxyphenyl)ethyl]azetidin-3-ol
CID 63282641
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide?
The IUPAC name of 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide (CID 24758718) is 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide.
What is the SMILES notation for 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide?
The canonical SMILES for 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide is COc1ccc(CCN2CC[N+]3(CCCC3)CC2)cc1.[Br-].
What is the InChIKey of 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide?
The InChIKey is MWFBDKPWIBJBAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27N2O.BrH/c1-20-17-6-4-16(5-7-17)8-9-18-10-14-19(15-11-18)12-2-3-13-19;/h4-7H,2-3,8-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide?
8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide has a molecular weight of 355.32 g/mol, XLogP of -0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide is sourced from PubChem (CID 24758718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).