(2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C24H37N2O7+ — CID 69013042

IUPAC(2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC[N+]1(CC)N=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(Cc2ccc(OCC)cc2)=C1C
InChIInChI=1S/C24H37N2O7/c1-5-12-26(6-2)15(4)18(13-16-8-10-17(11-9-16)31-7-3)23(25-26)33-24-22(30)21(29)20(28)19(14-27)32-24/h8-11,19-22,24,27-30H,5-7,12-14H2,1-4H3/q+1/t19-,20-,21+,22-,24+,26?/m1/s1
InChIKeyJHPKDEMBMNFOOQ-HBNCUUSWSA-N
MW465.57 g/mol
LogP1.29
Rot. Bonds9

About (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 69013042) has the molecular formula C24H37N2O7+ and a molecular weight of 465.57 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID69013042
Molecular FormulaC24H37N2O7+
Molecular Weight465.57 g/mol
Exact Mass465.26
IUPAC Name(2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC[N+]1(CC)N=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(Cc2ccc(OCC)cc2)=C1C
InChIInChI=1S/C24H37N2O7/c1-5-12-26(6-2)15(4)18(13-16-8-10-17(11-9-16)31-7-3)23(25-26)33-24-22(30)21(29)20(28)19(14-27)32-24/h8-11,19-22,24,27-30H,5-7,12-14H2,1-4H3/q+1/t19-,20-,21+,22-,24+,26?/m1/s1
InChIKeyJHPKDEMBMNFOOQ-HBNCUUSWSA-N
XLogP1.29
TPSA120.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-2-[[4-[(4-ethoxyphenyl)methyl]-5-methyl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90810067
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44546307
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(4-propylphenoxy)oxane-3,4,5-triol
CID 124914124
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1H-imidazol-2-ylmethyl)phenoxy]oxane-3,4,5-triol
CID 100927769
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]-3-methylphenoxy]oxane-3,4,5-triol
CID 67458021
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(4-undecoxyphenyl)phenoxy]oxane-3,4,5-triol
CID 102054405
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44814807

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 69013042) is (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC[N+]1(CC)N=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(Cc2ccc(OCC)cc2)=C1C.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JHPKDEMBMNFOOQ-HBNCUUSWSA-N. The full InChI is InChI=1S/C24H37N2O7/c1-5-12-26(6-2)15(4)18(13-16-8-10-17(11-9-16)31-7-3)23(25-26)33-24-22(30)21(29)20(28)19(14-27)32-24/h8-11,19-22,24,27-30H,5-7,12-14H2,1-4H3/q+1/t19-,20-,21+,22-,24+,26?/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 465.57 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-1-ethyl-5-methyl-1-propylpyrazol-1-ium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 69013042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).