[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate

C22H35N2O6+ — CID 164745786

IUPAC[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H34N2O6/c1-2-3-4-5-6-7-8-9-12-18(25)29-15-17-19(26)20(27)22(30-17)24-13-10-11-16(14-24)21(23)28/h10-11,13-14,17,19-20,22,26-27H,2-9,12,15H2,1H3,(H-,23,28)/p+1/t17?,19-,20-,22-/m1/s1
InChIKeyVMNFWUMWIDTJCH-FHSNOPKBSA-O
MW423.53 g/mol
LogP1.77
Rot. Bonds13

About [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate

[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate (PubChem CID 164745786) has the molecular formula C22H35N2O6+ and a molecular weight of 423.53 g/mol. Its IUPAC name is [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate
PubChem CID164745786
Molecular FormulaC22H35N2O6+
Molecular Weight423.53 g/mol
Exact Mass423.25
IUPAC Name[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate
SMILESCCCCCCCCCCC(=O)OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H34N2O6/c1-2-3-4-5-6-7-8-9-12-18(25)29-15-17-19(26)20(27)22(30-17)24-13-10-11-16(14-24)21(23)28/h10-11,13-14,17,19-20,22,26-27H,2-9,12,15H2,1H3,(H-,23,28)/p+1/t17?,19-,20-,22-/m1/s1
InChIKeyVMNFWUMWIDTJCH-FHSNOPKBSA-O
XLogP1.77
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl decanoate
CID 118561909
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
CID 169029616
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 130188378
[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 130188379
4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate
CID 137359331
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
CID 158614591
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 59148232
heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate?
The IUPAC name of [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate (CID 164745786) is [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate.
What is the SMILES notation for [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate?
The canonical SMILES for [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate is CCCCCCCCCCC(=O)OCC1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate?
The InChIKey is VMNFWUMWIDTJCH-FHSNOPKBSA-O. The full InChI is InChI=1S/C22H34N2O6/c1-2-3-4-5-6-7-8-9-12-18(25)29-15-17-19(26)20(27)22(30-17)24-13-10-11-16(14-24)21(23)28/h10-11,13-14,17,19-20,22,26-27H,2-9,12,15H2,1H3,(H-,23,28)/p+1/t17?,19-,20-,22-/m1/s1.
What are the key properties of [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate?
[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate has a molecular weight of 423.53 g/mol, XLogP of 1.77, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate is sourced from PubChem (CID 164745786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).