trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate

C33H45BN2O4 — CID 139124990

About trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate

trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate (PubChem CID 139124990) has the molecular formula C33H45BN2O4 and a molecular weight of 544.55 g/mol. Its IUPAC name is trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate
• PubChem CID: 139124990
• Molecular Formula: C33H45BN2O4
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.35
• IUPAC Name: trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate
• SMILES: COC(=O)[C@H]1[BH-](c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2-c2c(C(C)C)cccc2C(C)C)[C@@H]1C(=O)OC
• InChI: InChI=1S/C33H45BN2O4/c1-19(2)23-13-11-14-24(20(3)4)29(23)35-17-18-36(30-25(21(5)6)15-12-16-26(30)22(7)8)33(35)34-27(31(37)39-9)28(34)32(38)40-10/h11-22,27-28,34H,1-10H3/t27-,28-/m0/s1
• InChIKey: GZTKGILSCBWTJA-NSOVKSMOSA-N
• XLogP: 5.78
• TPSA: 61.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate?

The IUPAC name of trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate (CID 139124990) is trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate.

What is the SMILES notation for trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate?

The canonical SMILES for trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate is COC(=O)[C@H]1[BH-](c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2-c2c(C(C)C)cccc2C(C)C)[C@@H]1C(=O)OC.

What is the InChIKey of trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate?

The InChIKey is GZTKGILSCBWTJA-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H45BN2O4/c1-19(2)23-13-11-14-24(20(3)4)29(23)35-17-18-36(30-25(21(5)6)15-12-16-26(30)22(7)8)33(35)34-27(31(37)39-9)28(34)32(38)40-10/h11-22,27-28,34H,1-10H3/t27-,28-/m0/s1.

What are the key properties of trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate?

trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate has a molecular weight of 544.55 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate is sourced from PubChem (CID 139124990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).