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

C21H26N+ — CID 53344319

IUPAC(4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane
SMILESCC12[C@@H]3CC[C@H]1CC[N+]2(Cc1ccc2ccccc2c1)CC3
InChIInChI=1S/C21H26N/c1-21-19-8-9-20(21)11-13-22(21,12-10-19)15-16-6-7-17-4-2-3-5-18(17)14-16/h2-7,14,19-20H,8-13,15H2,1H3/q+1/t19-,20+,21?,22?
InChIKeyOJYOLMCPJQSOCF-FDRBHKFBSA-N
MW292.45 g/mol
LogP4.75
Rot. Bonds2

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

(4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53344319) has the molecular formula C21H26N+ and a molecular weight of 292.45 g/mol. Its IUPAC name is (4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53344319
Molecular FormulaC21H26N+
Molecular Weight292.45 g/mol
Exact Mass292.21
IUPAC Name(4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane
SMILESCC12[C@@H]3CC[C@H]1CC[N+]2(Cc1ccc2ccccc2c1)CC3
InChIInChI=1S/C21H26N/c1-21-19-8-9-20(21)11-13-22(21,12-10-19)15-16-6-7-17-4-2-3-5-18(17)14-16/h2-7,14,19-20H,8-13,15H2,1H3/q+1/t19-,20+,21?,22?
InChIKeyOJYOLMCPJQSOCF-FDRBHKFBSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4S,7S,10R)-10-methyl-1-(naphthalen-2-ylmethyl)-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
CID 53342605
(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
(1S,3R,6S,9R)-1-benzyl-9-methyl-1-azoniatricyclo[4.2.1.03,9]nonane bromide
CID 53341702
2-(cyclopropylmethyl)naphthalene
CID 19063908
(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
2-(cyclopropylsulfanylmethyl)naphthalene
CID 142244232
[(2S,5S)-5-(hydroxymethyl)-1-(naphthalen-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 154844051
trimethyl(naphthalen-2-ylmethyl)azanium
CID 4066289
2-(naphthalen-2-ylmethyl)naphthalene
CID 14123480
ethane;2-ethylnaphthalene
CID 90684887
2-(11-naphthalen-2-ylundecyl)naphthalene
CID 86035863
(2R)-2-methyl-3-(naphthalen-2-ylmethyl)oxolane
CID 164684356

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane (CID 53344319) is (4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane is CC12[C@@H]3CC[C@H]1CC[N+]2(Cc1ccc2ccccc2c1)CC3.
What is the InChIKey of (4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is OJYOLMCPJQSOCF-FDRBHKFBSA-N. The full InChI is InChI=1S/C21H26N/c1-21-19-8-9-20(21)11-13-22(21,12-10-19)15-16-6-7-17-4-2-3-5-18(17)14-16/h2-7,14,19-20H,8-13,15H2,1H3/q+1/t19-,20+,21?,22?.
What are the key properties of (4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane?
(4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 292.45 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53344319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).