5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid

C22H29NO7S — CID 71542910

IUPAC5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid
SMILESCCCC1N2CCOC1(c1ccc(OCc3ccccc3)cc1)OCC2.O=S(=O)(O)O
InChIInChI=1S/C22H27NO3.H2O4S/c1-2-6-21-22(25-15-13-23(21)14-16-26-22)19-9-11-20(12-10-19)24-17-18-7-4-3-5-8-18;1-5(2,3)4/h3-5,7-12,21H,2,6,13-17H2,1H3;(H2,1,2,3,4)
InChIKeyKYVVAUKOHODQGF-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.30
Rot. Bonds6

About 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid

5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid (PubChem CID 71542910) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid.

Molecular Properties

Compound Name5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid
PubChem CID71542910
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid
SMILESCCCC1N2CCOC1(c1ccc(OCc3ccccc3)cc1)OCC2.O=S(=O)(O)O
InChIInChI=1S/C22H27NO3.H2O4S/c1-2-6-21-22(25-15-13-23(21)14-16-26-22)19-9-11-20(12-10-19)24-17-18-7-4-3-5-8-18;1-5(2,3)4/h3-5,7-12,21H,2,6,13-17H2,1H3;(H2,1,2,3,4)
InChIKeyKYVVAUKOHODQGF-UHFFFAOYSA-N
XLogP3.30
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4,6-dihydroxy-5-(4-phenylmethoxyphenyl)-9-propyl-1-azabicyclo[3.3.1]nonan-2-yl] methanesulfonate
CID 141305444
phenoxymethylbenzene;sulfuric acid
CID 68982967
(2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol
CID 124514523
4-(2-hydroxyethyl)-3-methyl-2-(4-phenylmethoxyphenyl)morpholin-2-ol
CID 141298274
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
CID 101083627
CID 101083627
4-(2-hydroxyethyl)-2-(4-phenylmethoxyphenyl)morpholin-2-ol
CID 141298287
1-phenylmethoxy-4-propoxybenzene
CID 10728874
(2S,3S,5R)-3,5-dimethyl-2-(4-phenylmethoxyphenyl)morpholin-2-ol
CID 102404566
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
1-(4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 130577384

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid?
The IUPAC name of 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid (CID 71542910) is 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid.
What is the SMILES notation for 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid?
The canonical SMILES for 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid is CCCC1N2CCOC1(c1ccc(OCc3ccccc3)cc1)OCC2.O=S(=O)(O)O.
What is the InChIKey of 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid?
The InChIKey is KYVVAUKOHODQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3.H2O4S/c1-2-6-21-22(25-15-13-23(21)14-16-26-22)19-9-11-20(12-10-19)24-17-18-7-4-3-5-8-18;1-5(2,3)4/h3-5,7-12,21H,2,6,13-17H2,1H3;(H2,1,2,3,4).
What are the key properties of 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid?
5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid has a molecular weight of 451.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid is sourced from PubChem (CID 71542910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).