calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C19H30CaI3N3O9 — CID 173066452

About calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 173066452) has the molecular formula C19H30CaI3N3O9 and a molecular weight of 865.25 g/mol. Its IUPAC name is calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
• PubChem CID: 173066452
• Molecular Formula: C19H30CaI3N3O9
• Molecular Weight: 865.25 g/mol
• Exact Mass: 864.87
• IUPAC Name: calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
• SMILES: CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].[H-].[H-]
• InChI: InChI=1S/C12H11I3N2O4.C7H17NO5.Ca.2H/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9;;;/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3;;;/q;;+2;2*-1/t;4-,5+,6+,7+;;;/m.0.../s1
• InChIKey: APTJUTKXCVXOOQ-NGGZJGCZSA-N
• XLogP: -0.37
• TPSA: 199.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.25
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?

The IUPAC name of calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 173066452) is calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

What is the SMILES notation for calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?

The canonical SMILES for calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[Ca+2].[H-].[H-].

What is the InChIKey of calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?

The InChIKey is APTJUTKXCVXOOQ-NGGZJGCZSA-N. The full InChI is InChI=1S/C12H11I3N2O4.C7H17NO5.Ca.2H/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;1-8-2-4(10)6(12)7(13)5(11)3-9;;;/h1-3H3,(H,16,18)(H,20,21);4-13H,2-3H2,1H3;;;/q;;+2;2*-1/t;4-,5+,6+,7+;;;/m.0.../s1.

What are the key properties of calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?

calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 865.25 g/mol, XLogP of -0.37, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;hydride;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 173066452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).