1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide

C15H21BrN4O2 — CID 10474230

IUPAC1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)cc1.[Br-]
InChIInChI=1S/C15H21N4O2.BrH/c1-21-14-4-2-13(3-5-14)15(20)6-19-10-16-7-17(11-19)9-18(8-16)12-19;/h2-5H,6-12H2,1H3;1H/q+1;/p-1
InChIKeyVTCOQNIGNSOMPG-UHFFFAOYSA-M
MW369.26 g/mol
LogP-2.61
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide

1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide (PubChem CID 10474230) has the molecular formula C15H21BrN4O2 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
PubChem CID10474230
Molecular FormulaC15H21BrN4O2
Molecular Weight369.26 g/mol
Exact Mass368.08
IUPAC Name1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)cc1.[Br-]
InChIInChI=1S/C15H21N4O2.BrH/c1-21-14-4-2-13(3-5-14)15(20)6-19-10-16-7-17(11-19)9-18(8-16)12-19;/h2-5H,6-12H2,1H3;1H/q+1;/p-1
InChIKeyVTCOQNIGNSOMPG-UHFFFAOYSA-M
XLogP-2.61
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone
CID 58036069
methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate
CID 58036081
1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
CID 2767321
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-(4-methoxyphenyl)-2-(1,3,5-triazabicyclo[3.3.1]nonan-3-ylmethylamino)ethanone
CID 126765577
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-dimethyl-λ4-selanyl]ethanone
CID 21357126
2-(3-hydroxyazetidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 121200224
(4-methoxybenzoyl)-λ2-stannane
CID 174742034
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide (CID 10474230) is 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide is COc1ccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
The InChIKey is VTCOQNIGNSOMPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N4O2.BrH/c1-21-14-4-2-13(3-5-14)15(20)6-19-10-16-7-17(11-19)9-18(8-16)12-19;/h2-5H,6-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide has a molecular weight of 369.26 g/mol, XLogP of -2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide is sourced from PubChem (CID 10474230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).