1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone

C19H23N4O2+ — CID 58036069

IUPAC1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone
SMILESCOc1ccc2cc(C(=O)C[N+]34CN5CN(CN(C5)C3)C4)ccc2c1
InChIInChI=1S/C19H23N4O2/c1-25-18-5-4-15-6-17(3-2-16(15)7-18)19(24)8-23-12-20-9-21(13-23)11-22(10-20)14-23/h2-7H,8-14H2,1H3/q+1
InChIKeyLLNCOSKWKBRJFF-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.54
Rot. Bonds4

About 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone

1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone (PubChem CID 58036069) has the molecular formula C19H23N4O2+ and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone
PubChem CID58036069
Molecular FormulaC19H23N4O2+
Molecular Weight339.42 g/mol
Exact Mass339.18
IUPAC Name1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone
SMILESCOc1ccc2cc(C(=O)C[N+]34CN5CN(CN(C5)C3)C4)ccc2c1
InChIInChI=1S/C19H23N4O2/c1-25-18-5-4-15-6-17(3-2-16(15)7-18)19(24)8-23-12-20-9-21(13-23)11-22(10-20)14-23/h2-7H,8-14H2,1H3/q+1
InChIKeyLLNCOSKWKBRJFF-UHFFFAOYSA-N
XLogP1.54
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.54
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-(4-methoxyphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
CID 10474230
methyl 5-[4-[2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)acetyl]phenoxy]pentanoate
CID 58036081
1,5-bis(6-methoxynaphthalen-2-yl)-3-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]pentane-1,5-dione
CID 10793824
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]azanium chloride
CID 141138578
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
3-amino-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 116915440
2-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]sulfanylacetic acid
CID 146004513
4-bromo-1-(6-methoxynaphthalen-2-yl)butan-1-one
CID 146007341
4-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298740
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
3-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)propan-1-one;hydrochloride
CID 2751547
1-(6-methoxynaphthalen-2-yl)-2-(4-methylphenyl)ethanone
CID 135061178

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone?
The IUPAC name of 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone (CID 58036069) is 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone.
What is the SMILES notation for 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone?
The canonical SMILES for 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone is COc1ccc2cc(C(=O)C[N+]34CN5CN(CN(C5)C3)C4)ccc2c1.
What is the InChIKey of 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone?
The InChIKey is LLNCOSKWKBRJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N4O2/c1-25-18-5-4-15-6-17(3-2-16(15)7-18)19(24)8-23-12-20-9-21(13-23)11-22(10-20)14-23/h2-7H,8-14H2,1H3/q+1.
What are the key properties of 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone?
1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone has a molecular weight of 339.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxynaphthalen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone is sourced from PubChem (CID 58036069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).