2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate

C20H20F5I3N3O8S- — CID 164728189

IUPAC2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(=O)N(C)c1c(I)c(C(=O)NCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C20H21F5I3N3O8S/c1-8(32)30(3)15-12(26)11(13(27)16(14(15)28)31(4)9(2)33)17(35)29-7-5-6-10(34)39-18(19(21,22)23)20(24,25)40(36,37)38/h18H,5-7H2,1-4H3,(H,29,35)(H,36,37,38)/p-1
InChIKeyPKXDZOYMCDYMMN-UHFFFAOYSA-M
MW938.16 g/mol
LogP3.59
Rot. Bonds10

About 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 164728189) has the molecular formula C20H20F5I3N3O8S- and a molecular weight of 938.16 g/mol. Its IUPAC name is 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID164728189
Molecular FormulaC20H20F5I3N3O8S-
Molecular Weight938.16 g/mol
Exact Mass937.80
IUPAC Name2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(=O)N(C)c1c(I)c(C(=O)NCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C20H21F5I3N3O8S/c1-8(32)30(3)15-12(26)11(13(27)16(14(15)28)31(4)9(2)33)17(35)29-7-5-6-10(34)39-18(19(21,22)23)20(24,25)40(36,37)38/h18H,5-7H2,1-4H3,(H,29,35)(H,36,37,38)/p-1
InChIKeyPKXDZOYMCDYMMN-UHFFFAOYSA-M
XLogP3.59
TPSA153.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500938.16
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 164728189) is 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate is CC(=O)N(C)c1c(I)c(C(=O)NCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c(I)c(N(C)C(C)=O)c1I.
What is the InChIKey of 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is PKXDZOYMCDYMMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21F5I3N3O8S/c1-8(32)30(3)15-12(26)11(13(27)16(14(15)28)31(4)9(2)33)17(35)29-7-5-6-10(34)39-18(19(21,22)23)20(24,25)40(36,37)38/h18H,5-7H2,1-4H3,(H,29,35)(H,36,37,38)/p-1.
What are the key properties of 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 938.16 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]amino]butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 164728189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).