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

C33H49N2O13P+2 — CID 174992029

IUPAChexyl 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
SMILESCCCCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](OP(C)(=O)O[C@H]3O[C@@H]([n+]4cccc(C(=O)OCCCCCC)c4)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C33H49N2O13P/c1-4-6-8-10-18-43-30(40)22-14-12-16-34(20-22)28-24(36)26(38)32(45-28)47-49(3,42)48-33-27(39)25(37)29(46-33)35-17-13-15-23(21-35)31(41)44-19-11-9-7-5-2/h12-17,20-21,24-29,32-33,36-39H,4-11,18-19H2,1-3H3/q+2/t24-,25-,26+,27+,28+,29+,32+,33+/m0/s1
InChIKeyRVKKBYZYTZABGR-BJPNBGQISA-N
MW712.73 g/mol
LogP2.45
Rot. Bonds18

About 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

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 (PubChem CID 174992029) has the molecular formula C33H49N2O13P+2 and a molecular weight of 712.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexyl 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
PubChem CID174992029
Molecular FormulaC33H49N2O13P+2
Molecular Weight712.73 g/mol
Exact Mass712.30
IUPAC Namehexyl 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
SMILESCCCCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](OP(C)(=O)O[C@H]3O[C@@H]([n+]4cccc(C(=O)OCCCCCC)c4)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C33H49N2O13P/c1-4-6-8-10-18-43-30(40)22-14-12-16-34(20-22)28-24(36)26(38)32(45-28)47-49(3,42)48-33-27(39)25(37)29(46-33)35-17-13-15-23(21-35)31(41)44-19-11-9-7-5-2/h12-17,20-21,24-29,32-33,36-39H,4-11,18-19H2,1-3H3/q+2/t24-,25-,26+,27+,28+,29+,32+,33+/m0/s1
InChIKeyRVKKBYZYTZABGR-BJPNBGQISA-N
XLogP2.45
TPSA195.27 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.73
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 174992040
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 146307462
pentadecyl 1-oxidopyridin-1-ium-3-carboxylate
CID 54279257
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 130188378
hexyl benzoate
CID 23235
[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
[(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
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
CID 87431787
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](OP(C)(=O)O[C@H]3O[C@@H]([n+]4cccc(C(=O)OCCCCCC)c4)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of 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?
The InChIKey is RVKKBYZYTZABGR-BJPNBGQISA-N. The full InChI is InChI=1S/C33H49N2O13P/c1-4-6-8-10-18-43-30(40)22-14-12-16-34(20-22)28-24(36)26(38)32(45-28)47-49(3,42)48-33-27(39)25(37)29(46-33)35-17-13-15-23(21-35)31(41)44-19-11-9-7-5-2/h12-17,20-21,24-29,32-33,36-39H,4-11,18-19H2,1-3H3/q+2/t24-,25-,26+,27+,28+,29+,32+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 712.73 g/mol, XLogP of 2.45, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174992029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).