hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride

C42H33ClN6O12 — CID 67108180

IUPAChydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride
SMILESO=C(OC[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1.[Cl-].[H+]
InChIInChI=1S/C42H32N6O12.ClH/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28;/h1-24,33-36H,25-26H2;1H/t33-,34+,35-,36-;/m1./s1
InChIKeyZIDXUICBBDCEFO-MYELBNEXSA-N
MW849.21 g/mol
LogP1.09
Rot. Bonds17

About hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride

hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride (PubChem CID 67108180) has the molecular formula C42H33ClN6O12 and a molecular weight of 849.21 g/mol. Its IUPAC name is hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride.

Molecular Properties

Compound Namehydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride
PubChem CID67108180
Molecular FormulaC42H33ClN6O12
Molecular Weight849.21 g/mol
Exact Mass848.18
IUPAC Namehydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride
SMILESO=C(OC[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1.[Cl-].[H+]
InChIInChI=1S/C42H32N6O12.ClH/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28;/h1-24,33-36H,25-26H2;1H/t33-,34+,35-,36-;/m1./s1
InChIKeyZIDXUICBBDCEFO-MYELBNEXSA-N
XLogP1.09
TPSA235.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.21
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride?
The IUPAC name of hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride (CID 67108180) is hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride.
What is the SMILES notation for hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride?
The canonical SMILES for hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride is O=C(OC[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1.[Cl-].[H+].
What is the InChIKey of hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride?
The InChIKey is ZIDXUICBBDCEFO-MYELBNEXSA-N. The full InChI is InChI=1S/C42H32N6O12.ClH/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28;/h1-24,33-36H,25-26H2;1H/t33-,34+,35-,36-;/m1./s1.
What are the key properties of hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride?
hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride has a molecular weight of 849.21 g/mol, XLogP of 1.09, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate;chloride is sourced from PubChem (CID 67108180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).