(1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane

C28H32NO+ — CID 53342605

IUPAC(1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@]12[C@H]3CC[C@@H]1[C@H](OCc1ccccc1)C[N@+]2(Cc1ccc2ccccc2c1)CC3
InChIInChI=1S/C28H32NO/c1-28-25-13-14-26(28)27(30-20-21-7-3-2-4-8-21)19-29(28,16-15-25)18-22-11-12-23-9-5-6-10-24(23)17-22/h2-12,17,25-27H,13-16,18-20H2,1H3/q+1/t25-,26+,27+,28+,29+/m0/s1
InChIKeyBODMXZPOYTXLFD-MMBNBZRISA-N
MW398.57 g/mol
LogP5.94
Rot. Bonds5

About (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane

(1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53342605) has the molecular formula C28H32NO+ and a molecular weight of 398.57 g/mol. Its IUPAC name is (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53342605
Molecular FormulaC28H32NO+
Molecular Weight398.57 g/mol
Exact Mass398.25
IUPAC Name(1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@]12[C@H]3CC[C@@H]1[C@H](OCc1ccccc1)C[N@+]2(Cc1ccc2ccccc2c1)CC3
InChIInChI=1S/C28H32NO/c1-28-25-13-14-26(28)27(30-20-21-7-3-2-4-8-21)19-29(28,16-15-25)18-22-11-12-23-9-5-6-10-24(23)17-22/h2-12,17,25-27H,13-16,18-20H2,1H3/q+1/t25-,26+,27+,28+,29+/m0/s1
InChIKeyBODMXZPOYTXLFD-MMBNBZRISA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
CID 53341909
(1R,3R,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane
CID 53343958
(4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane
CID 53344319
(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
CID 53343951
(1R,3S,4S,7S,10R)-1-benzyl-10-methyl-3-phenylmethoxy-3-propan-2-yl-1-azoniatricyclo[5.2.1.04,10]decane
CID 53344327
(1R,3S,4S,7S,10R)-1-(anthracen-9-ylmethyl)-10-methyl-3-pyridin-2-yloxy-1-azoniatricyclo[5.2.1.04,10]decane
CID 53343174
(2S,3S)-2-(naphthalen-2-ylmethoxy)-3-phenylmethoxyoxirane
CID 100966830
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
2-(cyclohexyloxymethyl)naphthalene
CID 10705229
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane (CID 53342605) is (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane is C[C@@]12[C@H]3CC[C@@H]1[C@H](OCc1ccccc1)C[N@+]2(Cc1ccc2ccccc2c1)CC3.
What is the InChIKey of (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is BODMXZPOYTXLFD-MMBNBZRISA-N. The full InChI is InChI=1S/C28H32NO/c1-28-25-13-14-26(28)27(30-20-21-7-3-2-4-8-21)19-29(28,16-15-25)18-22-11-12-23-9-5-6-10-24(23)17-22/h2-12,17,25-27H,13-16,18-20H2,1H3/q+1/t25-,26+,27+,28+,29+/m0/s1.
What are the key properties of (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
(1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 398.57 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53342605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).