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

C36H37N3O7 — CID 169149845

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

4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 169149845) has the molecular formula C36H37N3O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is 4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• PubChem CID: 169149845
• Molecular Formula: C36H37N3O7
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.26
• IUPAC Name: 4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
• SMILES: CNCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.NCc1ccc(C=O)cc1
• InChI: InChI=1S/C28H28N2O6.C8H9NO/c1-29-12-4-2-3-5-13-30-26(33)17-6-9-20-23(14-17)28(36-27(20)34)21-10-7-18(31)15-24(21)35-25-16-19(32)8-11-22(25)28;9-5-7-1-3-8(6-10)4-2-7/h6-11,14-16,29,31-32H,2-5,12-13H2,1H3,(H,30,33);1-4,6H,5,9H2
• InChIKey: ASMHQEVJQYQFOQ-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)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?

The IUPAC name of 4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 169149845) is 4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

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

The canonical SMILES for 4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CNCCCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.NCc1ccc(C=O)cc1.

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

The InChIKey is ASMHQEVJQYQFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6.C8H9NO/c1-29-12-4-2-3-5-13-30-26(33)17-6-9-20-23(14-17)28(36-27(20)34)21-10-7-18(31)15-24(21)35-25-16-19(32)8-11-22(25)28;9-5-7-1-3-8(6-10)4-2-7/h6-11,14-16,29,31-32H,2-5,12-13H2,1H3,(H,30,33);1-4,6H,5,9H2.

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

4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide 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)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 169149845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).