ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate

C23H34I3N3O12 — CID 123591302

About ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate

ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate (PubChem CID 123591302) has the molecular formula C23H34I3N3O12 and a molecular weight of 925.25 g/mol. Its IUPAC name is ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate
• PubChem CID: 123591302
• Molecular Formula: C23H34I3N3O12
• Molecular Weight: 925.25 g/mol
• Exact Mass: 924.93
• IUPAC Name: ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate
• SMILES: CCOC(=O)Nc1c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I
• InChI: InChI=1S/C23H34I3N3O12/c1-2-41-23(40)27-20-18(25)15(21(38)28(3-11(34)7-30)4-12(35)8-31)17(24)16(19(20)26)22(39)29(5-13(36)9-32)6-14(37)10-33/h11-14,30-37H,2-10H2,1H3,(H,27,40)
• InChIKey: NOWMQTFQDDYZRB-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 240.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.25
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate?

The IUPAC name of ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate (CID 123591302) is ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate.

What is the SMILES notation for ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate?

The canonical SMILES for ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate is CCOC(=O)Nc1c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c(I)c(C(=O)N(CC(O)CO)CC(O)CO)c1I.

What is the InChIKey of ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate?

The InChIKey is NOWMQTFQDDYZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34I3N3O12/c1-2-41-23(40)27-20-18(25)15(21(38)28(3-11(34)7-30)4-12(35)8-31)17(24)16(19(20)26)22(39)29(5-13(36)9-32)6-14(37)10-33/h11-14,30-37H,2-10H2,1H3,(H,27,40).

What are the key properties of ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate?

ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate has a molecular weight of 925.25 g/mol, XLogP of -1.63, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3,5-bis[bis(2,3-dihydroxypropyl)carbamoyl]-2,4,6-triiodophenyl]carbamate is sourced from PubChem (CID 123591302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).