N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide

C22H30N2O9 — CID 12876174

About N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide

N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide (PubChem CID 12876174) has the molecular formula C22H30N2O9 and a molecular weight of 466.49 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
• PubChem CID: 12876174
• Molecular Formula: C22H30N2O9
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.20
• IUPAC Name: N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide
• SMILES: NCCCCCCNC(=O)c1cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2oc1=O
• InChI: InChI=1S/C22H30N2O9/c23-7-3-1-2-4-8-24-20(29)14-9-12-5-6-13(10-15(12)32-21(14)30)31-22-19(28)18(27)17(26)16(11-25)33-22/h5-6,9-10,16-19,22,25-28H,1-4,7-8,11,23H2,(H,24,29)
• InChIKey: RRYTZLHLIFMOTB-UHFFFAOYSA-N
• XLogP: -0.78
• TPSA: 184.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide?

The IUPAC name of N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide (CID 12876174) is N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide.

What is the SMILES notation for N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide?

The canonical SMILES for N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide is NCCCCCCNC(=O)c1cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2oc1=O.

What is the InChIKey of N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide?

The InChIKey is RRYTZLHLIFMOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O9/c23-7-3-1-2-4-8-24-20(29)14-9-12-5-6-13(10-15(12)32-21(14)30)31-22-19(28)18(27)17(26)16(11-25)33-22/h5-6,9-10,16-19,22,25-28H,1-4,7-8,11,23H2,(H,24,29).

What are the key properties of N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide?

N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide has a molecular weight of 466.49 g/mol, XLogP of -0.78, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-3-carboxamide is sourced from PubChem (CID 12876174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).