12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine

C47H68N2O4 — CID 143166087

About 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine

12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine (PubChem CID 143166087) has the molecular formula C47H68N2O4 and a molecular weight of 725.07 g/mol. Its IUPAC name is 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine.

Molecular Properties

• Compound Name: 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine
• PubChem CID: 143166087
• Molecular Formula: C47H68N2O4
• Molecular Weight: 725.07 g/mol
• Exact Mass: 724.52
• IUPAC Name: 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine
• SMILES: C=C1OC2(c3ccc(OCCCCCCCCCCC(C)(C)N)cc3Oc3cc(OCCCCCCCCCCC(C)(C)N)ccc32)c2ccccc21
• InChI: InChI=1S/C47H68N2O4/c1-36-39-24-18-19-25-40(39)47(53-36)41-28-26-37(50-32-22-16-12-8-6-10-14-20-30-45(2,3)48)34-43(41)52-44-35-38(27-29-42(44)47)51-33-23-17-13-9-7-11-15-21-31-46(4,5)49/h18-19,24-29,34-35H,1,6-17,20-23,30-33,48-49H2,2-5H3
• InChIKey: KERZZPCEHMWHGR-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 88.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.07
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine?

The IUPAC name of 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine (CID 143166087) is 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine.

What is the SMILES notation for 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine?

The canonical SMILES for 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine is C=C1OC2(c3ccc(OCCCCCCCCCCC(C)(C)N)cc3Oc3cc(OCCCCCCCCCCC(C)(C)N)ccc32)c2ccccc21.

What is the InChIKey of 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine?

The InChIKey is KERZZPCEHMWHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68N2O4/c1-36-39-24-18-19-25-40(39)47(53-36)41-28-26-37(50-32-22-16-12-8-6-10-14-20-30-45(2,3)48)34-43(41)52-44-35-38(27-29-42(44)47)51-33-23-17-13-9-7-11-15-21-31-46(4,5)49/h18-19,24-29,34-35H,1,6-17,20-23,30-33,48-49H2,2-5H3.

What are the key properties of 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine?

12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine has a molecular weight of 725.07 g/mol, XLogP of 12.34, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6'-(11-amino-11-methyldodecoxy)-3-methylidenespiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-2-methyldodecan-2-amine is sourced from PubChem (CID 143166087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).