(1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane

C29H34NO+ — CID 53341909

IUPAC(1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@H]1C[N@@+]2(Cc3ccc4ccccc4c3)C[C@@H](OCc3ccccc3)[C@H]3CC[C@@H]1[C@]32C
InChIInChI=1S/C29H34NO/c1-21-17-30(18-23-12-13-24-10-6-7-11-25(24)16-23)19-28(27-15-14-26(21)29(27,30)2)31-20-22-8-4-3-5-9-22/h3-13,16,21,26-28H,14-15,17-20H2,1-2H3/q+1/t21-,26+,27-,28-,29-,30-/m1/s1
InChIKeyYZWKBTYDHOWOGE-FIKZCNNCSA-N
MW412.60 g/mol
LogP6.19
Rot. Bonds5

About (1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane

(1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 53341909) has the molecular formula C29H34NO+ and a molecular weight of 412.60 g/mol. Its IUPAC name is (1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name(1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID53341909
Molecular FormulaC29H34NO+
Molecular Weight412.60 g/mol
Exact Mass412.26
IUPAC Name(1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane
SMILESC[C@@H]1C[N@@+]2(Cc3ccc4ccccc4c3)C[C@@H](OCc3ccccc3)[C@H]3CC[C@@H]1[C@]32C
InChIInChI=1S/C29H34NO/c1-21-17-30(18-23-12-13-24-10-6-7-11-25(24)16-23)19-28(27-15-14-26(21)29(27,30)2)31-20-22-8-4-3-5-9-22/h3-13,16,21,26-28H,14-15,17-20H2,1-2H3/q+1/t21-,26+,27-,28-,29-,30-/m1/s1
InChIKeyYZWKBTYDHOWOGE-FIKZCNNCSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.19
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,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
(4R,7S)-10-methyl-1-(naphthalen-2-ylmethyl)-1-azoniatricyclo[5.2.1.04,10]decane
CID 53344319
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446
(2S,3S)-2-(naphthalen-2-ylmethoxy)-3-phenylmethoxyoxirane
CID 100966830
(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniatricyclo[5.2.1.04,10]decane
CID 53341729
4-[[(1R,3R,4S,7S,8S,10R)-8,10-dimethyl-3-naphthalen-1-yl-3-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decan-1-yl]methyl]benzonitrile bromide
CID 53341730
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
CID 53343951
(1R,3R,4S,7S,8S,10R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(4-methoxyphenyl)methyl]-8,10-dimethyl-3-phenyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
CID 53344154

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of (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) is (1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for (1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for (1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane is C[C@@H]1C[N@@+]2(Cc3ccc4ccccc4c3)C[C@@H](OCc3ccccc3)[C@H]3CC[C@@H]1[C@]32C.
What is the InChIKey of (1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is YZWKBTYDHOWOGE-FIKZCNNCSA-N. The full InChI is InChI=1S/C29H34NO/c1-21-17-30(18-23-12-13-24-10-6-7-11-25(24)16-23)19-28(27-15-14-26(21)29(27,30)2)31-20-22-8-4-3-5-9-22/h3-13,16,21,26-28H,14-15,17-20H2,1-2H3/q+1/t21-,26+,27-,28-,29-,30-/m1/s1.
What are the key properties of (1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane?
(1R,3S,4S,7S,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 412.60 g/mol, XLogP of 6.19, 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,8S,10R)-3,10-dimethyl-1-(naphthalen-2-ylmethyl)-8-phenylmethoxy-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 53341909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).