2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium

C31H30ClN4O6+ — CID 72514397

About 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium

2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium (PubChem CID 72514397) has the molecular formula C31H30ClN4O6+ and a molecular weight of 590.06 g/mol. Its IUPAC name is 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium
• PubChem CID: 72514397
• Molecular Formula: C31H30ClN4O6+
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.18
• IUPAC Name: 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium
• SMILES: CCO[N+](=O)CCN(Cc1ccccc1)C(=O)COc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
• InChI: InChI=1S/C31H29ClN4O6/c1-2-42-36(40)17-16-35(20-22-8-4-3-5-9-22)30(38)21-41-29-15-13-24(25-10-6-7-11-26(25)29)19-33-34-31(39)23-12-14-28(37)27(32)18-23/h3-15,18-19H,2,16-17,20-21H2,1H3,(H-,34,37,39)/p+1
• InChIKey: ISOWBLNUJFRBLA-UHFFFAOYSA-O
• XLogP: 5.10
• TPSA: 120.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium?

The IUPAC name of 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium (CID 72514397) is 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium.

What is the SMILES notation for 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium?

The canonical SMILES for 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium is CCO[N+](=O)CCN(Cc1ccccc1)C(=O)COc1ccc(C=NNC(=O)c2ccc(O)c(Cl)c2)c2ccccc12.

What is the InChIKey of 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium?

The InChIKey is ISOWBLNUJFRBLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29ClN4O6/c1-2-42-36(40)17-16-35(20-22-8-4-3-5-9-22)30(38)21-41-29-15-13-24(25-10-6-7-11-26(25)29)19-33-34-31(39)23-12-14-28(37)27(32)18-23/h3-15,18-19H,2,16-17,20-21H2,1H3,(H-,34,37,39)/p+1.

What are the key properties of 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium?

2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium has a molecular weight of 590.06 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[4-[[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]oxyacetyl]amino]ethyl-ethoxy-oxoazanium is sourced from PubChem (CID 72514397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).