[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium

C17H15N4O5+ — CID 176830999

About [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium

[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium (PubChem CID 176830999) has the molecular formula C17H15N4O5+ and a molecular weight of 355.33 g/mol. Its IUPAC name is [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium.

Molecular Properties

• Compound Name: [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
• PubChem CID: 176830999
• Molecular Formula: C17H15N4O5+
• Molecular Weight: 355.33 g/mol
• Exact Mass: 355.10
• IUPAC Name: [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium
• SMILES: C#[N+]c1c(C=O)cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc1C=O
• InChI: InChI=1S/C17H14N4O5/c1-18-15-11(7-22)3-10(4-12(15)8-23)16(24)21-14(17(25)26-2)5-13-6-19-9-20-13/h1,3-4,6-9,14H,5H2,2H3,(H-,19,20,21,24)/p+1/t14-/m1/s1
• InChIKey: UQQCKDRZIHQBNC-CQSZACIVSA-O
• XLogP: 1.14
• TPSA: 122.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.33
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?

The IUPAC name of [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium (CID 176830999) is [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium.

What is the SMILES notation for [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?

The canonical SMILES for [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium is C#[N+]c1c(C=O)cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)cc1C=O.

What is the InChIKey of [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?

The InChIKey is UQQCKDRZIHQBNC-CQSZACIVSA-O. The full InChI is InChI=1S/C17H14N4O5/c1-18-15-11(7-22)3-10(4-12(15)8-23)16(24)21-14(17(25)26-2)5-13-6-19-9-20-13/h1,3-4,6-9,14H,5H2,2H3,(H-,19,20,21,24)/p+1/t14-/m1/s1.

What are the key properties of [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium?

[2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium has a molecular weight of 355.33 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-diformyl-4-[[(2R)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]-methylidyneazanium is sourced from PubChem (CID 176830999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).