[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate

C47H43ClN3O10+ — CID 100996807

IUPAC[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate
SMILESCC1(C)N=C([C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[N+](C(C)(C)Cl)=N1
InChIInChI=1S/C47H43ClN3O10/c1-46(2,48)51-40(49-47(3,4)50-51)39(61-45(56)35-28-18-9-19-29-35)38(60-44(55)34-26-16-8-17-27-34)37(59-43(54)33-24-14-7-15-25-33)36(58-42(53)32-22-12-6-13-23-32)30-57-41(52)31-20-10-5-11-21-31/h5-29,36-39H,30H2,1-4H3/q+1/t36-,37-,38?,39+/m1/s1
InChIKeyUQQCYSXBCRUXHN-PEWRIVTNSA-N
MW845.33 g/mol
LogP8.33
Rot. Bonds16

About [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate

[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate (PubChem CID 100996807) has the molecular formula C47H43ClN3O10+ and a molecular weight of 845.33 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate
PubChem CID100996807
Molecular FormulaC47H43ClN3O10+
Molecular Weight845.33 g/mol
Exact Mass844.26
IUPAC Name[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate
SMILESCC1(C)N=C([C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[N+](C(C)(C)Cl)=N1
InChIInChI=1S/C47H43ClN3O10/c1-46(2,48)51-40(49-47(3,4)50-51)39(61-45(56)35-28-18-9-19-29-35)38(60-44(55)34-26-16-8-17-27-34)37(59-43(54)33-24-14-7-15-25-33)36(58-42(53)32-22-12-6-13-23-32)30-57-41(52)31-20-10-5-11-21-31/h5-29,36-39H,30H2,1-4H3/q+1/t36-,37-,38?,39+/m1/s1
InChIKeyUQQCYSXBCRUXHN-PEWRIVTNSA-N
XLogP8.33
TPSA159.23 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.33
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate (CID 100996807) is [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate is CC1(C)N=C([C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[N+](C(C)(C)Cl)=N1.
What is the InChIKey of [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate?
The InChIKey is UQQCYSXBCRUXHN-PEWRIVTNSA-N. The full InChI is InChI=1S/C47H43ClN3O10/c1-46(2,48)51-40(49-47(3,4)50-51)39(61-45(56)35-28-18-9-19-29-35)38(60-44(55)34-26-16-8-17-27-34)37(59-43(54)33-24-14-7-15-25-33)36(58-42(53)32-22-12-6-13-23-32)30-57-41(52)31-20-10-5-11-21-31/h5-29,36-39H,30H2,1-4H3/q+1/t36-,37-,38?,39+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate?
[(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate has a molecular weight of 845.33 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2,3,4,5-tetrabenzoyloxy-5-[2-(2-chloropropan-2-yl)-5,5-dimethyl-1,2,4-triazol-2-ium-3-yl]pentyl] benzoate is sourced from PubChem (CID 100996807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).