3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride

C21H31ClN2O11 — CID 139595054

IUPAC3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride
SMILESC[N+]1(C2OC(C(=O)O)C(O)C(O)C2OC2OC(O)C(O)C(O)C2O)CCCC1c1cccnc1.[Cl-]
InChIInChI=1S/C21H30N2O11.ClH/c1-23(7-3-5-10(23)9-4-2-6-22-8-9)18-16(12(25)13(26)17(32-18)19(29)30)33-21-15(28)11(24)14(27)20(31)34-21;/h2,4,6,8,10-18,20-21,24-28,31H,3,5,7H2,1H3;1H
InChIKeyYGNQUOQVIIHTJH-UHFFFAOYSA-N
MW522.94 g/mol
LogP-5.96
Rot. Bonds5

About 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride

3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride (PubChem CID 139595054) has the molecular formula C21H31ClN2O11 and a molecular weight of 522.94 g/mol. Its IUPAC name is 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride.

Molecular Properties

Compound Name3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride
PubChem CID139595054
Molecular FormulaC21H31ClN2O11
Molecular Weight522.94 g/mol
Exact Mass522.16
IUPAC Name3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride
SMILESC[N+]1(C2OC(C(=O)O)C(O)C(O)C2OC2OC(O)C(O)C(O)C2O)CCCC1c1cccnc1.[Cl-]
InChIInChI=1S/C21H30N2O11.ClH/c1-23(7-3-5-10(23)9-4-2-6-22-8-9)18-16(12(25)13(26)17(32-18)19(29)30)33-21-15(28)11(24)14(27)20(31)34-21;/h2,4,6,8,10-18,20-21,24-28,31H,3,5,7H2,1H3;1H
InChIKeyYGNQUOQVIIHTJH-UHFFFAOYSA-N
XLogP-5.96
TPSA199.26 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 5-5.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride?
The IUPAC name of 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride (CID 139595054) is 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride.
What is the SMILES notation for 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride?
The canonical SMILES for 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride is C[N+]1(C2OC(C(=O)O)C(O)C(O)C2OC2OC(O)C(O)C(O)C2O)CCCC1c1cccnc1.[Cl-].
What is the InChIKey of 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride?
The InChIKey is YGNQUOQVIIHTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O11.ClH/c1-23(7-3-5-10(23)9-4-2-6-22-8-9)18-16(12(25)13(26)17(32-18)19(29)30)33-21-15(28)11(24)14(27)20(31)34-21;/h2,4,6,8,10-18,20-21,24-28,31H,3,5,7H2,1H3;1H.
What are the key properties of 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride?
3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride has a molecular weight of 522.94 g/mol, XLogP of -5.96, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxane-2-carboxylic acid chloride is sourced from PubChem (CID 139595054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).