5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate

C29H29I3NO8S- — CID 170531296

IUPAC5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)C1C2CC3C1C(=O)N(C(C)C)C3C2OC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C29H30I3NO8S/c1-11(2)15-10-20(13(5)6-21(15)42(37,38)39)40-29(36)23-17-9-16-22(23)27(34)33(12(3)4)25(16)26(17)41-28(35)18-7-14(30)8-19(31)24(18)32/h6-8,10-12,16-17,22-23,25-26H,9H2,1-5H3,(H,37,38,39)/p-1
InChIKeyCLCYOGUGVFJDPZ-UHFFFAOYSA-M
MW932.33 g/mol
LogP5.47
Rot. Bonds7

About 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate

5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate (PubChem CID 170531296) has the molecular formula C29H29I3NO8S- and a molecular weight of 932.33 g/mol. Its IUPAC name is 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate
PubChem CID170531296
Molecular FormulaC29H29I3NO8S-
Molecular Weight932.33 g/mol
Exact Mass931.88
IUPAC Name5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)C1C2CC3C1C(=O)N(C(C)C)C3C2OC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C29H30I3NO8S/c1-11(2)15-10-20(13(5)6-21(15)42(37,38)39)40-29(36)23-17-9-16-22(23)27(34)33(12(3)4)25(16)26(17)41-28(35)18-7-14(30)8-19(31)24(18)32/h6-8,10-12,16-17,22-23,25-26H,9H2,1-5H3,(H,37,38,39)/p-1
InChIKeyCLCYOGUGVFJDPZ-UHFFFAOYSA-M
XLogP5.47
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.33
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate?
The IUPAC name of 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate (CID 170531296) is 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate?
The canonical SMILES for 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)C1C2CC3C1C(=O)N(C(C)C)C3C2OC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate?
The InChIKey is CLCYOGUGVFJDPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30I3NO8S/c1-11(2)15-10-20(13(5)6-21(15)42(37,38)39)40-29(36)23-17-9-16-22(23)27(34)33(12(3)4)25(16)26(17)41-28(35)18-7-14(30)8-19(31)24(18)32/h6-8,10-12,16-17,22-23,25-26H,9H2,1-5H3,(H,37,38,39)/p-1.
What are the key properties of 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate?
5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate has a molecular weight of 932.33 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[5-oxo-4-propan-2-yl-2-(2,3,5-triiodobenzoyl)oxy-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 170531296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).