4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde

C36H37N3O7 — CID 169149854

About 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde

4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde (PubChem CID 169149854) has the molecular formula C36H37N3O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde
• PubChem CID: 169149854
• Molecular Formula: C36H37N3O7
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.26
• IUPAC Name: 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde
• SMILES: CNCCCCCCNC(=O)c1ccc(CN)cc1.O=Cc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C21H12O6.C15H25N3O/c22-10-11-1-4-14-17(7-11)21(27-20(14)25)15-5-2-12(23)8-18(15)26-19-9-13(24)3-6-16(19)21;1-17-10-4-2-3-5-11-18-15(19)14-8-6-13(12-16)7-9-14/h1-10,23-24H;6-9,17H,2-5,10-12,16H2,1H3,(H,18,19)
• InChIKey: ZTPBJNHLKJOKJT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 160.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?

The IUPAC name of 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde (CID 169149854) is 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde.

What is the SMILES notation for 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?

The canonical SMILES for 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde is CNCCCCCCNC(=O)c1ccc(CN)cc1.O=Cc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?

The InChIKey is ZTPBJNHLKJOKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12O6.C15H25N3O/c22-10-11-1-4-14-17(7-11)21(27-20(14)25)15-5-2-12(23)8-18(15)26-19-9-13(24)3-6-16(19)21;1-17-10-4-2-3-5-11-18-15(19)14-8-6-13(12-16)7-9-14/h1-10,23-24H;6-9,17H,2-5,10-12,16H2,1H3,(H,18,19).

What are the key properties of 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde?

4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde has a molecular weight of 623.71 g/mol, XLogP of 5.13, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[6-(methylamino)hexyl]benzamide;3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbaldehyde is sourced from PubChem (CID 169149854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).