(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane

C22H30NO+ — CID 7074561

IUPAC(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
SMILESCOc1ccc2ccccc2c1C[NH+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C22H29NO/c1-21(2)11-17-12-22(3,14-21)15-23(17)13-19-18-8-6-5-7-16(18)9-10-20(19)24-4/h5-10,17H,11-15H2,1-4H3/p+1/t17-,22-/m0/s1
InChIKeyHFNVHNDGZUOYSE-JTSKRJEESA-O
MW324.49 g/mol
LogP3.83
Rot. Bonds3

About (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane

(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane (PubChem CID 7074561) has the molecular formula C22H30NO+ and a molecular weight of 324.49 g/mol. Its IUPAC name is (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
PubChem CID7074561
Molecular FormulaC22H30NO+
Molecular Weight324.49 g/mol
Exact Mass324.23
IUPAC Name(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
SMILESCOc1ccc2ccccc2c1C[NH+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C22H29NO/c1-21(2)11-17-12-22(3,14-21)15-23(17)13-19-18-8-6-5-7-16(18)9-10-20(19)24-4/h5-10,17H,11-15H2,1-4H3/p+1/t17-,22-/m0/s1
InChIKeyHFNVHNDGZUOYSE-JTSKRJEESA-O
XLogP3.83
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
CID 6982948
5-chloro-8-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
CID 11891394
6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
CID 11861141
1-cyclohexyl-N-[(2-methoxynaphthalen-1-yl)methyl]methanamine
CID 43215559
N-cyclopentyloxy-1-(2-methoxynaphthalen-1-yl)methanamine
CID 83229536
6-(dimethylamino)-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
CID 3391700
1-[(2-methoxynaphthalen-1-yl)methyl]-2,2-dimethylpiperazine
CID 65461295
3-(2-methoxynaphthalen-1-yl)oxyazetidine
CID 15390703
[2-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]cyclohexyl]methanol
CID 83944723
(2R)-1-(2-methoxynaphthalen-1-yl)propan-2-ol
CID 92532795
benzyl-[(2-methoxynaphthalen-1-yl)methyl]-methylazanium
CID 7322225
(2S)-1-methoxy-N-[2-(2-methoxynaphthalen-1-yl)ethyl]propan-2-amine
CID 95127622

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane (CID 7074561) is (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane is COc1ccc2ccccc2c1C[NH+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2.
What is the InChIKey of (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane?
The InChIKey is HFNVHNDGZUOYSE-JTSKRJEESA-O. The full InChI is InChI=1S/C22H29NO/c1-21(2)11-17-12-22(3,14-21)15-23(17)13-19-18-8-6-5-7-16(18)9-10-20(19)24-4/h5-10,17H,11-15H2,1-4H3/p+1/t17-,22-/m0/s1.
What are the key properties of (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane?
(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane has a molecular weight of 324.49 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 7074561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).