3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide

C16H20I3N3O5 — CID 21438031

IUPAC3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
SMILESCC(=O)Nc1c(I)c(C(=O)N(CCO)CCO)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C16H20I3N3O5/c1-8(25)20-14-11(17)10(16(27)22(4-6-23)5-7-24)12(18)15(13(14)19)21(3)9(2)26/h23-24H,4-7H2,1-3H3,(H,20,25)
InChIKeyRHAIIQUSFHZJHN-UHFFFAOYSA-N
MW715.06 g/mol
LogP1.87
Rot. Bonds7

About 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide

3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide (PubChem CID 21438031) has the molecular formula C16H20I3N3O5 and a molecular weight of 715.06 g/mol. Its IUPAC name is 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide.

Molecular Properties

Compound Name3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
PubChem CID21438031
Molecular FormulaC16H20I3N3O5
Molecular Weight715.06 g/mol
Exact Mass714.85
IUPAC Name3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide
SMILESCC(=O)Nc1c(I)c(C(=O)N(CCO)CCO)c(I)c(N(C)C(C)=O)c1I
InChIInChI=1S/C16H20I3N3O5/c1-8(25)20-14-11(17)10(16(27)22(4-6-23)5-7-24)12(18)15(13(14)19)21(3)9(2)26/h23-24H,4-7H2,1-3H3,(H,20,25)
InChIKeyRHAIIQUSFHZJHN-UHFFFAOYSA-N
XLogP1.87
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.06
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide?
The IUPAC name of 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide (CID 21438031) is 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide.
What is the SMILES notation for 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide?
The canonical SMILES for 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide is CC(=O)Nc1c(I)c(C(=O)N(CCO)CCO)c(I)c(N(C)C(C)=O)c1I.
What is the InChIKey of 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide?
The InChIKey is RHAIIQUSFHZJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20I3N3O5/c1-8(25)20-14-11(17)10(16(27)22(4-6-23)5-7-24)12(18)15(13(14)19)21(3)9(2)26/h23-24H,4-7H2,1-3H3,(H,20,25).
What are the key properties of 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide?
3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide has a molecular weight of 715.06 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[acetyl(methyl)amino]-N,N-bis(2-hydroxyethyl)-2,4,6-triiodobenzamide is sourced from PubChem (CID 21438031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).