2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate

C19H20ClI3N2O7 — CID 54455053

IUPAC2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate
SMILESCC(=O)OCCN(C(C)=O)c1c(I)c(C(=O)Cl)c(I)c(N(CCOC(C)=O)C(C)=O)c1I
InChIInChI=1S/C19H20ClI3N2O7/c1-9(26)24(5-7-31-11(3)28)17-14(21)13(19(20)30)15(22)18(16(17)23)25(10(2)27)6-8-32-12(4)29/h5-8H2,1-4H3
InChIKeyWXQAFGHOIBLXCC-UHFFFAOYSA-N
MW804.54 g/mol
LogP3.71
Rot. Bonds9

About 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate

2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate (PubChem CID 54455053) has the molecular formula C19H20ClI3N2O7 and a molecular weight of 804.54 g/mol. Its IUPAC name is 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate
PubChem CID54455053
Molecular FormulaC19H20ClI3N2O7
Molecular Weight804.54 g/mol
Exact Mass803.81
IUPAC Name2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate
SMILESCC(=O)OCCN(C(C)=O)c1c(I)c(C(=O)Cl)c(I)c(N(CCOC(C)=O)C(C)=O)c1I
InChIInChI=1S/C19H20ClI3N2O7/c1-9(26)24(5-7-31-11(3)28)17-14(21)13(19(20)30)15(22)18(16(17)23)25(10(2)27)6-8-32-12(4)29/h5-8H2,1-4H3
InChIKeyWXQAFGHOIBLXCC-UHFFFAOYSA-N
XLogP3.71
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate?
The IUPAC name of 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate (CID 54455053) is 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate.
What is the SMILES notation for 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate?
The canonical SMILES for 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate is CC(=O)OCCN(C(C)=O)c1c(I)c(C(=O)Cl)c(I)c(N(CCOC(C)=O)C(C)=O)c1I.
What is the InChIKey of 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate?
The InChIKey is WXQAFGHOIBLXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClI3N2O7/c1-9(26)24(5-7-31-11(3)28)17-14(21)13(19(20)30)15(22)18(16(17)23)25(10(2)27)6-8-32-12(4)29/h5-8H2,1-4H3.
What are the key properties of 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate?
2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate has a molecular weight of 804.54 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate is sourced from PubChem (CID 54455053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).