heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

C18H28NO6+ — CID 170058849

IUPACheptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCCCCCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H28NO6/c1-2-3-4-5-6-10-24-18(23)13-8-7-9-19(11-13)17-16(22)15(21)14(12-20)25-17/h7-9,11,14-17,20-22H,2-6,10,12H2,1H3/q+1/t14-,15-,16-,17-/m1/s1
InChIKeyRKBOACFNZDMULC-QBPKDAKJSA-N
MW354.42 g/mol
LogP0.71
Rot. Bonds9

About heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate

heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 170058849) has the molecular formula C18H28NO6+ and a molecular weight of 354.42 g/mol. Its IUPAC name is heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameheptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
PubChem CID170058849
Molecular FormulaC18H28NO6+
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Nameheptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCCCCCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C18H28NO6/c1-2-3-4-5-6-10-24-18(23)13-8-7-9-19(11-13)17-16(22)15(21)14(12-20)25-17/h7-9,11,14-17,20-22H,2-6,10,12H2,1H3/q+1/t14-,15-,16-,17-/m1/s1
InChIKeyRKBOACFNZDMULC-QBPKDAKJSA-N
XLogP0.71
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 50.71
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'}

Analyze heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate with MolForge

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Related Compounds

hexyl 1-[(2R,3S,4R,5R)-5-[[(2R,3R,4S,5R)-5-(3-hexoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methylphosphoryl]oxy-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 174992029
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 130188378
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 146307462
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid chloride
CID 158526570
[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate
CID 164745786
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl decanoate
CID 118561909
2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
CID 156638709
pentadecyl 1-oxidopyridin-1-ium-3-carboxylate
CID 54279257
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
CID 169029616
propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 174992040
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
decyl 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54751916

Frequently Asked Questions

What is the IUPAC name of heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate (CID 170058849) is heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is CCCCCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is RKBOACFNZDMULC-QBPKDAKJSA-N. The full InChI is InChI=1S/C18H28NO6/c1-2-3-4-5-6-10-24-18(23)13-8-7-9-19(11-13)17-16(22)15(21)14(12-20)25-17/h7-9,11,14-17,20-22H,2-6,10,12H2,1H3/q+1/t14-,15-,16-,17-/m1/s1.
What are the key properties of heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate?
heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 354.42 g/mol, XLogP of 0.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 170058849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).